5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C37H35ClN2O4 — CID 3565522

About 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3565522) has the molecular formula C37H35ClN2O4 and a molecular weight of 607.15 g/mol. Its IUPAC name is 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3565522
• Molecular Formula: C37H35ClN2O4
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.23
• IUPAC Name: 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C37H35ClN2O4/c1-4-43-33-20-26(16-19-32(33)44-23-24-14-17-27(38)18-15-24)35-34-29(21-37(2,3)22-31(34)41)39-28-12-8-9-13-30(28)40(35)36(42)25-10-6-5-7-11-25/h5-20,35,39H,4,21-23H2,1-3H3
• InChIKey: FOSAQSULXQEFIN-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.15
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3565522) is 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is FOSAQSULXQEFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN2O4/c1-4-43-33-20-26(16-19-32(33)44-23-24-14-17-27(38)18-15-24)35-34-29(21-37(2,3)22-31(34)41)39-28-12-8-9-13-30(28)40(35)36(42)25-10-6-5-7-11-25/h5-20,35,39H,4,21-23H2,1-3H3.

What are the key properties of 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 607.15 g/mol, XLogP of 8.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3565522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).