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

C32H33FN2O3 — CID 41080466

IUPAC(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C32H33FN2O3/c1-3-4-7-18-38-26-16-12-23(13-17-26)32-31-28(34-27-8-5-6-9-29(27)35(32)21(2)36)19-24(20-30(31)37)22-10-14-25(33)15-11-22/h5-6,8-17,24,32,34H,3-4,7,18-20H2,1-2H3/t24-,32+/m0/s1
InChIKeyPMCBPPVJFSTHOA-NRUKRWIHSA-N
MW512.63 g/mol
LogP7.32
Rot. Bonds7

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

(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 41080466) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is (6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID41080466
Molecular FormulaC32H33FN2O3
Molecular Weight512.63 g/mol
Exact Mass512.25
IUPAC Name(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C32H33FN2O3/c1-3-4-7-18-38-26-16-12-23(13-17-26)32-31-28(34-27-8-5-6-9-29(27)35(32)21(2)36)19-24(20-30(31)37)22-10-14-25(33)15-11-22/h5-6,8-17,24,32,34H,3-4,7,18-20H2,1-2H3/t24-,32+/m0/s1
InChIKeyPMCBPPVJFSTHOA-NRUKRWIHSA-N
XLogP7.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
(6R,9S)-5-hexanoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068725
(6S,9R)-5-hexanoyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40994866
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(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,9R)-5-acetyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493090
(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1332796
(6S,9S)-9-(4-fluorophenyl)-5-hexanoyl-6-(3-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27858645
(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

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1.
What is the InChIKey of (6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PMCBPPVJFSTHOA-NRUKRWIHSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-3-4-7-18-38-26-16-12-23(13-17-26)32-31-28(34-27-8-5-6-9-29(27)35(32)21(2)36)19-24(20-30(31)37)22-10-14-25(33)15-11-22/h5-6,8-17,24,32,34H,3-4,7,18-20H2,1-2H3/t24-,32+/m0/s1.
What are the key properties of (6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 512.63 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-(4-pentoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41080466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).