(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C25H25ClN2O2 — CID 1239666

IUPAC(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O2/c1-25(2)13-19-22(21(29)14-25)23(15-9-11-17(26)12-10-15)28(24(30)16-7-8-16)20-6-4-3-5-18(20)27-19/h3-6,9-12,16,23,27H,7-8,13-14H2,1-2H3/t23-/m1/s1
InChIKeyGMGKOTSVYHTXKL-HSZRJFAPSA-N
MW420.94 g/mol
LogP5.89
Rot. Bonds2

About (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1239666) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1239666
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O2/c1-25(2)13-19-22(21(29)14-25)23(15-9-11-17(26)12-10-15)28(24(30)16-7-8-16)20-6-4-3-5-18(20)27-19/h3-6,9-12,16,23,27H,7-8,13-14H2,1-2H3/t23-/m1/s1
InChIKeyGMGKOTSVYHTXKL-HSZRJFAPSA-N
XLogP5.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(4-chlorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861365
(6R)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51454622
(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40786844
2-[(6S)-6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090265
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890
(6S)-5-[2-(4-chlorophenyl)acetyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94482325
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51458589
9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 16645919
6-[4-(diethylamino)phenyl]-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870671

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1239666) is (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GMGKOTSVYHTXKL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-25(2)13-19-22(21(29)14-25)23(15-9-11-17(26)12-10-15)28(24(30)16-7-8-16)20-6-4-3-5-18(20)27-19/h3-6,9-12,16,23,27H,7-8,13-14H2,1-2H3/t23-/m1/s1.
What are the key properties of (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 420.94 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1239666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).