3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C31H41ClN2O4S — CID 145026188

About 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 145026188) has the molecular formula C31H41ClN2O4S and a molecular weight of 573.20 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 145026188
• Molecular Formula: C31H41ClN2O4S
• Molecular Weight: 573.20 g/mol
• Exact Mass: 572.25
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: CC/C=C/C(O)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)CC)cc21
• InChI: InChI=1S/C31H41ClN2O4S/c1-4-7-9-29(35)27-13-10-23(27)18-34-19-24(26-14-12-25(32)16-21(26)8-5-2)20-38-30-15-11-22(17-28(30)34)31(36)33-39(37)6-3/h7,9,11-12,14-17,23-24,27,29,35H,4-6,8,10,13,18-20H2,1-3H3,(H,33,36)/b9-7+
• InChIKey: GOLPNODCOGOOJX-VQHVLOKHSA-N
• XLogP: 6.04
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.20
LogP ≤ 5	6.04
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)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 145026188) is 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

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

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

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

The InChIKey is GOLPNODCOGOOJX-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H41ClN2O4S/c1-4-7-9-29(35)27-13-10-23(27)18-34-19-24(26-14-12-25(32)16-21(26)8-5-2)20-38-30-15-11-22(17-28(30)34)31(36)33-39(37)6-3/h7,9,11-12,14-17,23-24,27,29,35H,4-6,8,10,13,18-20H2,1-3H3,(H,33,36)/b9-7+.

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

3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 573.20 g/mol, XLogP of 6.04, 11 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)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 145026188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).