(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C25H21FN2O2S — CID 1015336

IUPAC(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H21FN2O2S/c1-15(29)28-21-6-3-2-5-19(21)27-20-13-17(23-7-4-12-31-23)14-22(30)24(20)25(28)16-8-10-18(26)11-9-16/h2-12,17,25,27H,13-14H2,1H3/t17-,25+/m1/s1
InChIKeyAKKBVQSJPCVNPB-NSYGIPOTSA-N
MW432.52 g/mol
LogP5.81
Rot. Bonds2

About (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1015336) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1015336
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H21FN2O2S/c1-15(29)28-21-6-3-2-5-19(21)27-20-13-17(23-7-4-12-31-23)14-22(30)24(20)25(28)16-8-10-18(26)11-9-16/h2-12,17,25,27H,13-14H2,1H3/t17-,25+/m1/s1
InChIKeyAKKBVQSJPCVNPB-NSYGIPOTSA-N
XLogP5.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(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,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648
methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1394851
(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
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
(6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40920022
(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41080466
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1332796
(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045180
(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045178
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AKKBVQSJPCVNPB-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-15(29)28-21-6-3-2-5-19(21)27-20-13-17(23-7-4-12-31-23)14-22(30)24(20)25(28)16-8-10-18(26)11-9-16/h2-12,17,25,27H,13-14H2,1H3/t17-,25+/m1/s1.
What are the key properties of (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 432.52 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1015336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).