3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C30H39ClN2O4S — CID 157040420

About 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 157040420) has the molecular formula C30H39ClN2O4S and a molecular weight of 559.17 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 157040420
• Molecular Formula: C30H39ClN2O4S
• Molecular Weight: 559.17 g/mol
• Exact Mass: 558.23
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: C=CC(O)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21
• InChI: InChI=1S/C30H39ClN2O4S/c1-5-7-20-14-24(31)10-12-25(20)23-17-33(16-22-8-11-26(22)28(34)6-2)27-15-21(9-13-29(27)37-18-23)30(35)32-38(36)19(3)4/h6,9-10,12-15,19,22-23,26,28,34H,2,5,7-8,11,16-18H2,1,3-4H3,(H,32,35)
• InChIKey: FSDSHOGWOWJXNM-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.17
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 157040420) is 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is C=CC(O)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is FSDSHOGWOWJXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O4S/c1-5-7-20-14-24(31)10-12-25(20)23-17-33(16-22-8-11-26(22)28(34)6-2)27-15-21(9-13-29(27)37-18-23)30(35)32-38(36)19(3)4/h6,9-10,12-15,19,22-23,26,28,34H,2,5,7-8,11,16-18H2,1,3-4H3,(H,32,35).

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 559.17 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 157040420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).