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

C41H42N2O5 — CID 5292216

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

9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 5292216) has the molecular formula C41H42N2O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 5292216
• Molecular Formula: C41H42N2O5
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.31
• IUPAC Name: 9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc(C2C3=C(CC(c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C41H42N2O5/c1-41(2,3)30-19-17-27(18-20-30)28-22-32-38(34(44)23-28)39(29-24-35(46-4)40(48-6)36(25-29)47-5)43(33-15-11-10-14-31(33)42-32)37(45)21-16-26-12-8-7-9-13-26/h7-21,24-25,28,39,42H,22-23H2,1-6H3/b21-16+
• InChIKey: PPJAPOVNCNPISZ-LTGZKZEYSA-N
• XLogP: 8.62
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 5292216) is 9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1cc(C2C3=C(CC(c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc(OC)c1OC.

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

The InChIKey is PPJAPOVNCNPISZ-LTGZKZEYSA-N. The full InChI is InChI=1S/C41H42N2O5/c1-41(2,3)30-19-17-27(18-20-30)28-22-32-38(34(44)23-28)39(29-24-35(46-4)40(48-6)36(25-29)47-5)43(33-15-11-10-14-31(33)42-32)37(45)21-16-26-12-8-7-9-13-26/h7-21,24-25,28,39,42H,22-23H2,1-6H3/b21-16+.

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

9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 642.80 g/mol, XLogP of 8.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 5292216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).