3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C31H41ClN2O3S — CID 153364309

About 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 153364309) has the molecular formula C31H41ClN2O3S and a molecular weight of 557.20 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-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-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 153364309
• Molecular Formula: C31H41ClN2O3S
• Molecular Weight: 557.20 g/mol
• Exact Mass: 556.25
• IUPAC Name: 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: CO[C@@H](/C=C/CCCS)[C@@H]1CC[C@H]1CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21
• InChI: InChI=1S/C31H41ClN2O3S/c1-36-29(11-3-2-4-16-38)27-14-12-25(27)20-34-19-23(9-5-7-22-8-6-10-26(32)17-22)21-37-30-15-13-24(31(33)35)18-28(30)34/h3,6,8,10-11,13,15,17-18,23,25,27,29,38H,2,4-5,7,9,12,14,16,19-21H2,1H3,(H2,33,35)/b11-3+/t23?,25-,27+,29-/m0/s1
• InChIKey: RHVRGAJYFUWVOT-FMRHZVQOSA-N
• XLogP: 6.58
• TPSA: 64.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.20
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-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-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 153364309) is 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-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-[(E,1S)-1-methoxy-6-sulfanylhex-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-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CO[C@@H](/C=C/CCCS)[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-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is RHVRGAJYFUWVOT-FMRHZVQOSA-N. The full InChI is InChI=1S/C31H41ClN2O3S/c1-36-29(11-3-2-4-16-38)27-14-12-25(27)20-34-19-23(9-5-7-22-8-6-10-26(32)17-22)21-37-30-15-13-24(31(33)35)18-28(30)34/h3,6,8,10-11,13,15,17-18,23,25,27,29,38H,2,4-5,7,9,12,14,16,19-21H2,1H3,(H2,33,35)/b11-3+/t23?,25-,27+,29-/m0/s1.

What are the key properties of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 557.20 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 153364309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).