N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C32H41ClN2O4S — CID 137398123

About N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 137398123) has the molecular formula C32H41ClN2O4S and a molecular weight of 585.21 g/mol. Its IUPAC name is N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 137398123
• Molecular Formula: C32H41ClN2O4S
• Molecular Weight: 585.21 g/mol
• Exact Mass: 584.25
• IUPAC Name: N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: C=CCCS(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1C(O)CC=C)CC(c1ccc(Cl)cc1CCC)CO2
• InChI: InChI=1S/C32H41ClN2O4S/c1-4-7-16-40(38)34-32(37)23-11-15-31-29(18-23)35(19-24-10-13-28(24)30(36)9-6-3)20-25(21-39-31)27-14-12-26(33)17-22(27)8-5-2/h4,6,11-12,14-15,17-18,24-25,28,30,36H,1,3,5,7-10,13,16,19-21H2,2H3,(H,34,37)
• InChIKey: PRCFAOSDYWTVLK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.21
LogP ≤ 5	6.21
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 N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 137398123) is N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

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

The canonical SMILES for N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is C=CCCS(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1C(O)CC=C)CC(c1ccc(Cl)cc1CCC)CO2.

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

The InChIKey is PRCFAOSDYWTVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN2O4S/c1-4-7-16-40(38)34-32(37)23-11-15-31-29(18-23)35(19-24-10-13-28(24)30(36)9-6-3)20-25(21-39-31)27-14-12-26(33)17-22(27)8-5-2/h4,6,11-12,14-15,17-18,24-25,28,30,36H,1,3,5,7-10,13,16,19-21H2,2H3,(H,34,37).

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

N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 585.21 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 137398123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).