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Nevirapine analog - Substance Summary (SID 615696)


Data Source:   
Depositor: NIAID
External ID: 033566

Depositor-Supplied Synonyms: (Total: 5)
Sort:
Nevirapine analog
Dipyridodiazepinone deriv.
AIDS033566
AIDS-033566
11-Ethyl-2-[(2-hydroxyethyl)(methyl)amino]-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one


Properties Computed from Structure:
Molecular Weight327.38094 [g/mol]
Molecular FormulaC17H21N5O2
XLogP3-AA1.5
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count2
Exact Mass327.169525
MonoIsotopic Mass327.169525
Topological Polar Surface Area81.6
Heavy Atom Count24
Formal Charge0
Complexity449
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
Canonical SMILES: CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)N(C)CCO
InChI: InChI=1S/C17H21N5O2/c1-4-22-15-12(6-5-7-18-15)17(24)20-14-11(2)10-13(19-
16(14)22)21(3)8-9-23/h5-7,10,23H,4,8-9H2,1-3H3,(H,20,24)
InChIKey: PKTDOGBMTZCKJY-UHFFFAOYSA-N


Substance Information:
SID 615696   
Deposit Date: 2004-09-15
Modify Date: 2006-04-29

CID 463546   
Create Date: 2005-08-01

Related Substances:
Same: 6 Links

Similar Substances: 594 Links


Depositor-Supplied Comments:
NIAID - Anti-HIV/OI Chemical Compound Database
NON-NUCLEOSIDE RT INHIBITORS
DIAZEPINONES
     
Compound Displayed

2D

3D
Compound ID463546
Molecular Weight327.38094 [g/mol]
Molecular FormulaC17H21N5O2
XLogP3-AA1.5
H-Bond Donor2
H-Bond Acceptor6


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