5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol

C43H64ClN3O4S — CID 142443828

About 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol

5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol (PubChem CID 142443828) has the molecular formula C43H64ClN3O4S and a molecular weight of 754.52 g/mol. Its IUPAC name is 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol.

Molecular Properties

• Compound Name: 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol
• PubChem CID: 142443828
• Molecular Formula: C43H64ClN3O4S
• Molecular Weight: 754.52 g/mol
• Exact Mass: 753.43
• IUPAC Name: 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol
• SMILES: CC/C=C/C(CN1CCC2CCCCC2C1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CO
• InChI: InChI=1S/C42H60ClN3O3S.CH4O/c1-5-7-11-34(25-45-21-20-30-12-8-9-13-33(30)24-45)39-17-14-35(39)26-46-27-36(38-18-16-37(43)22-31(38)10-6-2)28-49-41-19-15-32(23-40(41)46)42(47)44-50(48)29(3)4;1-2/h7,11,15-16,18-19,22-23,29-30,33-36,39H,5-6,8-10,12-14,17,20-21,24-28H2,1-4H3,(H,44,47);2H,1H3/b11-7+
• InChIKey: WRBWAQUIDBFIHM-RVDQCCQOSA-N
• XLogP: 8.81
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.52
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The IUPAC name of 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol (CID 142443828) is 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol.

What is the SMILES notation for 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The canonical SMILES for 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol is CC/C=C/C(CN1CCC2CCCCC2C1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CO.

What is the InChIKey of 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The InChIKey is WRBWAQUIDBFIHM-RVDQCCQOSA-N. The full InChI is InChI=1S/C42H60ClN3O3S.CH4O/c1-5-7-11-34(25-45-21-20-30-12-8-9-13-33(30)24-45)39-17-14-35(39)26-46-27-36(38-18-16-37(43)22-31(38)10-6-2)28-49-41-19-15-32(23-40(41)46)42(47)44-50(48)29(3)4;1-2/h7,11,15-16,18-19,22-23,29-30,33-36,39H,5-6,8-10,12-14,17,20-21,24-28H2,1-4H3,(H,44,47);2H,1H3/b11-7+;.

What are the key properties of 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol has a molecular weight of 754.52 g/mol, XLogP of 8.81, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol is sourced from PubChem (CID 142443828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).