(6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H25FN2O2S — CID 1213523

IUPAC(6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)N(C(=O)c1cccs1)[C@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2
InChIInChI=1S/C31H25FN2O2S/c1-19-9-14-24-26(16-19)34(31(36)28-8-5-15-37-28)30(21-10-12-23(32)13-11-21)29-25(33-24)17-22(18-27(29)35)20-6-3-2-4-7-20/h2-16,22,30,33H,17-18H2,1H3/t22-,30-/m1/s1
InChIKeyOTKRUQXKDGIMET-YKGWIAGDSA-N
MW508.62 g/mol
LogP7.41
Rot. Bonds3

About (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1213523) has the molecular formula C31H25FN2O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1213523
Molecular FormulaC31H25FN2O2S
Molecular Weight508.62 g/mol
Exact Mass508.16
IUPAC Name(6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)N(C(=O)c1cccs1)[C@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2
InChIInChI=1S/C31H25FN2O2S/c1-19-9-14-24-26(16-19)34(31(36)28-8-5-15-37-28)30(21-10-12-23(32)13-11-21)29-25(33-24)17-22(18-27(29)35)20-6-3-2-4-7-20/h2-16,22,30,33H,17-18H2,1H3/t22-,30-/m1/s1
InChIKeyOTKRUQXKDGIMET-YKGWIAGDSA-N
XLogP7.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41066585
(6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51464397
methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 4245851
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1015336
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493234
4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1495841
(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92905548
9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4655026
(6S,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648
(6S,9R)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1398737
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1213523) is (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)N(C(=O)c1cccs1)[C@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2.
What is the InChIKey of (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OTKRUQXKDGIMET-YKGWIAGDSA-N. The full InChI is InChI=1S/C31H25FN2O2S/c1-19-9-14-24-26(16-19)34(31(36)28-8-5-15-37-28)30(21-10-12-23(32)13-11-21)29-25(33-24)17-22(18-27(29)35)20-6-3-2-4-7-20/h2-16,22,30,33H,17-18H2,1H3/t22-,30-/m1/s1.
What are the key properties of (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 508.62 g/mol, XLogP of 7.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1213523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).