(6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C35H29FN2O3 — CID 98146420

About (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 98146420) has the molecular formula C35H29FN2O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 98146420
• Molecular Formula: C35H29FN2O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.22
• IUPAC Name: (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)/C=C/c2ccccc2)[C@H]3c2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H29FN2O3/c1-41-28-18-14-24(15-19-28)26-21-30-34(32(39)22-26)35(25-12-16-27(36)17-13-25)38(31-10-6-5-9-29(31)37-30)33(40)20-11-23-7-3-2-4-8-23/h2-20,26,35,37H,21-22H2,1H3/b20-11+/t26-,35+/m1/s1
• InChIKey: KRCFDUGKKXMFQO-NZYQLMHLSA-N
• XLogP: 7.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 98146420) is (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)/C=C/c2ccccc2)[C@H]3c2ccc(F)cc2)cc1.

What is the InChIKey of (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is KRCFDUGKKXMFQO-NZYQLMHLSA-N. The full InChI is InChI=1S/C35H29FN2O3/c1-41-28-18-14-24(15-19-28)26-21-30-34(32(39)22-26)35(25-12-16-27(36)17-13-25)38(31-10-6-5-9-29(31)37-30)33(40)20-11-23-7-3-2-4-8-23/h2-20,26,35,37H,21-22H2,1H3/b20-11+/t26-,35+/m1/s1.

What are the key properties of (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 544.63 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 98146420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).