9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C38H36N2O3 — CID 5292201

About 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 5292201) has the molecular formula C38H36N2O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 5292201
• Molecular Formula: C38H36N2O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.27
• IUPAC Name: 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)/C=C/c2ccccc2)C3c2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C38H36N2O3/c1-25(2)43-31-20-18-29(19-21-31)38-37-33(23-30(24-35(37)41)28-16-13-26(3)14-17-28)39-32-11-7-8-12-34(32)40(38)36(42)22-15-27-9-5-4-6-10-27/h4-22,25,30,38-39H,23-24H2,1-3H3/b22-15+
• InChIKey: FWIODRQTOLXIMU-PXLXIMEGSA-N
• XLogP: 8.40
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	8.40
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 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 5292201) is 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)/C=C/c2ccccc2)C3c2ccc(OC(C)C)cc2)cc1.

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

The InChIKey is FWIODRQTOLXIMU-PXLXIMEGSA-N. The full InChI is InChI=1S/C38H36N2O3/c1-25(2)43-31-20-18-29(19-21-31)38-37-33(23-30(24-35(37)41)28-16-13-26(3)14-17-28)39-32-11-7-8-12-34(32)40(38)36(42)22-15-27-9-5-4-6-10-27/h4-22,25,30,38-39H,23-24H2,1-3H3/b22-15+.

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

9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 568.72 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(4-propan-2-yloxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 5292201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).