(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H24ClFN2O2 — CID 40786844

IUPAC(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C28H24ClFN2O2/c1-28(2)15-22-25(24(33)16-28)26(17-9-13-20(30)14-10-17)32(23-6-4-3-5-21(23)31-22)27(34)18-7-11-19(29)12-8-18/h3-14,26,31H,15-16H2,1-2H3/t26-/m0/s1
InChIKeyLZXVASDHFQCRSD-SANMLTNESA-N
MW474.96 g/mol
LogP6.94
Rot. Bonds2

About (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 40786844) has the molecular formula C28H24ClFN2O2 and a molecular weight of 474.96 g/mol. Its IUPAC name is (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID40786844
Molecular FormulaC28H24ClFN2O2
Molecular Weight474.96 g/mol
Exact Mass474.15
IUPAC Name(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C28H24ClFN2O2/c1-28(2)15-22-25(24(33)16-28)26(17-9-13-20(30)14-10-17)32(23-6-4-3-5-21(23)31-22)27(34)18-7-11-19(29)12-8-18/h3-14,26,31H,15-16H2,1-2H3/t26-/m0/s1
InChIKeyLZXVASDHFQCRSD-SANMLTNESA-N
XLogP6.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.96
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

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
6-(4-chlorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861365
(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1239666
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890
4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile
CID 3830047
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
(6R)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357333
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357335
5-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857137
4-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 16646030
(6S)-5-benzoyl-9,9-dimethyl-6-(4-propan-2-yloxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40991102

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 40786844) is (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-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)c1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1.
What is the InChIKey of (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LZXVASDHFQCRSD-SANMLTNESA-N. The full InChI is InChI=1S/C28H24ClFN2O2/c1-28(2)15-22-25(24(33)16-28)26(17-9-13-20(30)14-10-17)32(23-6-4-3-5-21(23)31-22)27(34)18-7-11-19(29)12-8-18/h3-14,26,31H,15-16H2,1-2H3/t26-/m0/s1.
What are the key properties of (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 474.96 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40786844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).