4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one

C28H27Cl3N2O3 — CID 6099892

About 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one

4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one (PubChem CID 6099892) has the molecular formula C28H27Cl3N2O3 and a molecular weight of 545.89 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one
• PubChem CID: 6099892
• Molecular Formula: C28H27Cl3N2O3
• Molecular Weight: 545.89 g/mol
• Exact Mass: 544.11
• IUPAC Name: 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one
• SMILES: O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1
• InChI: InChI=1S/C28H27Cl3N2O3/c29-23-9-6-21(7-10-23)18-36-19-24(16-20-4-2-1-3-5-20)33-15-14-32(13-12-27(33)34)28(35)22-8-11-25(30)26(31)17-22/h1-11,17,24H,12-16,18-19H2
• InChIKey: KSWTZWZWXNRRGC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.89
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one?

The IUPAC name of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one (CID 6099892) is 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one.

What is the SMILES notation for 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one?

The canonical SMILES for 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1.

What is the InChIKey of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one?

The InChIKey is KSWTZWZWXNRRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N2O3/c29-23-9-6-21(7-10-23)18-36-19-24(16-20-4-2-1-3-5-20)33-15-14-32(13-12-27(33)34)28(35)22-8-11-25(30)26(31)17-22/h1-11,17,24H,12-16,18-19H2.

What are the key properties of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one?

4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one has a molecular weight of 545.89 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 6099892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).