(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C21H20Cl2N2O — CID 1002845

IUPAC(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O/c1-21(2)10-17-19(18(26)11-21)20(13-8-7-12(22)9-14(13)23)25-16-6-4-3-5-15(16)24-17/h3-9,20,24-25H,10-11H2,1-2H3/t20-/m1/s1
InChIKeyAZWFYZHFDCGFFT-HXUWFJFHSA-N
MW387.31 g/mol
LogP6.22
Rot. Bonds1

About (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1002845) has the molecular formula C21H20Cl2N2O and a molecular weight of 387.31 g/mol. Its IUPAC name is (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1002845
Molecular FormulaC21H20Cl2N2O
Molecular Weight387.31 g/mol
Exact Mass386.10
IUPAC Name(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O/c1-21(2)10-17-19(18(26)11-21)20(13-8-7-12(22)9-14(13)23)25-16-6-4-3-5-15(16)24-17/h3-9,20,24-25H,10-11H2,1-2H3/t20-/m1/s1
InChIKeyAZWFYZHFDCGFFT-HXUWFJFHSA-N
XLogP6.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
CID 75176321
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(6S,9S)-9-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088899
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
(4R)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344542
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344544
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 139207906
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-(2-bromo-4,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 17062520
6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064670

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 1002845) is (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1Cl.
What is the InChIKey of (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AZWFYZHFDCGFFT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20Cl2N2O/c1-21(2)10-17-19(18(26)11-21)20(13-8-7-12(22)9-14(13)23)25-16-6-4-3-5-15(16)24-17/h3-9,20,24-25H,10-11H2,1-2H3/t20-/m1/s1.
What are the key properties of (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 387.31 g/mol, XLogP of 6.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1002845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).