3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C28H35ClN2O3 — CID 156740719

About 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 156740719) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 156740719
• Molecular Formula: C28H35ClN2O3
• Molecular Weight: 483.05 g/mol
• Exact Mass: 482.23
• IUPAC Name: 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: C=C[C@H](OC)[C@@H]1CC[C@H]1CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21
• InChI: InChI=1S/C28H35ClN2O3/c1-3-26(33-2)24-12-10-22(24)17-31-16-20(8-4-6-19-7-5-9-23(29)14-19)18-34-27-13-11-21(28(30)32)15-25(27)31/h3,5,7,9,11,13-15,20,22,24,26H,1,4,6,8,10,12,16-18H2,2H3,(H2,30,32)/t20?,22-,24+,26-/m0/s1
• InChIKey: SLCFZKVUZVBLJG-BYEDSRRISA-N
• XLogP: 5.50
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.05
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 156740719) is 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

What is the SMILES notation for 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The canonical SMILES for 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is C=C[C@H](OC)[C@@H]1CC[C@H]1CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21.

What is the InChIKey of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is SLCFZKVUZVBLJG-BYEDSRRISA-N. The full InChI is InChI=1S/C28H35ClN2O3/c1-3-26(33-2)24-12-10-22(24)17-31-16-20(8-4-6-19-7-5-9-23(29)14-19)18-34-27-13-11-21(28(30)32)15-25(27)31/h3,5,7,9,11,13-15,20,22,24,26H,1,4,6,8,10,12,16-18H2,2H3,(H2,30,32)/t20?,22-,24+,26-/m0/s1.

What are the key properties of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 483.05 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 156740719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).