2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C20H19Cl2N3O — CID 170908421

IUPAC2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)c(Cl)cc1NC2c1cccnc1
InChIInChI=1S/C20H19Cl2N3O/c1-20(2)8-16-18(17(26)9-20)19(11-4-3-5-23-10-11)25-15-7-13(22)12(21)6-14(15)24-16/h3-7,10,19,24-25H,8-9H2,1-2H3
InChIKeyVQIQSAUUBWYVMP-UHFFFAOYSA-N
MW388.30 g/mol
LogP5.61
Rot. Bonds1

About 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 170908421) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID170908421
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)c(Cl)cc1NC2c1cccnc1
InChIInChI=1S/C20H19Cl2N3O/c1-20(2)8-16-18(17(26)9-20)19(11-4-3-5-23-10-11)25-15-7-13(22)12(21)6-14(15)24-16/h3-7,10,19,24-25H,8-9H2,1-2H3
InChIKeyVQIQSAUUBWYVMP-UHFFFAOYSA-N
XLogP5.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 713973
(6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 102130649
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
2-(3,4-dichlorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819282
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
(6S)-3-chloro-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40511645
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(6S)-6-(2,6-dichlorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40530158
4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 85296277
(6R)-3,9,9-trimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40513080
6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
CID 75176321

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 170908421) is 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)c(Cl)cc1NC2c1cccnc1.
What is the InChIKey of 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VQIQSAUUBWYVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c1-20(2)8-16-18(17(26)9-20)19(11-4-3-5-23-10-11)25-15-7-13(22)12(21)6-14(15)24-16/h3-7,10,19,24-25H,8-9H2,1-2H3.
What are the key properties of 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 388.30 g/mol, XLogP of 5.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 170908421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).