5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol

C44H67ClN4O4S — CID 142443394

About 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol

5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol (PubChem CID 142443394) has the molecular formula C44H67ClN4O4S and a molecular weight of 783.56 g/mol. Its IUPAC name is 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol.

Molecular Properties

• Compound Name: 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol
• PubChem CID: 142443394
• Molecular Formula: C44H67ClN4O4S
• Molecular Weight: 783.56 g/mol
• Exact Mass: 782.46
• IUPAC Name: 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol
• SMILES: CC/C=C/C(CN1CCN2CCCCC2C1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CCCO
• InChI: InChI=1S/C41H59ClN4O3S.C3H8O/c1-5-7-11-32(24-44-20-21-45-19-9-8-12-36(45)27-44)38-16-13-33(38)25-46-26-34(37-17-15-35(42)22-30(37)10-6-2)28-49-40-18-14-31(23-39(40)46)41(47)43-50(48)29(3)4;1-2-3-4/h7,11,14-15,17-18,22-23,29,32-34,36,38H,5-6,8-10,12-13,16,19-21,24-28H2,1-4H3,(H,43,47);4H,2-3H2,1H3/b11-7+
• InChIKey: XXACYWQRPGTNOC-RVDQCCQOSA-N
• XLogP: 8.24
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.56
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol?

The IUPAC name of 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol (CID 142443394) is 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol.

What is the SMILES notation for 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol?

The canonical SMILES for 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol is CC/C=C/C(CN1CCN2CCCCC2C1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CCCO.

What is the InChIKey of 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol?

The InChIKey is XXACYWQRPGTNOC-RVDQCCQOSA-N. The full InChI is InChI=1S/C41H59ClN4O3S.C3H8O/c1-5-7-11-32(24-44-20-21-45-19-9-8-12-36(45)27-44)38-16-13-33(38)25-46-26-34(37-17-15-35(42)22-30(37)10-6-2)28-49-40-18-14-31(23-39(40)46)41(47)43-50(48)29(3)4;1-2-3-4/h7,11,14-15,17-18,22-23,29,32-34,36,38H,5-6,8-10,12-13,16,19-21,24-28H2,1-4H3,(H,43,47);4H,2-3H2,1H3/b11-7+;.

What are the key properties of 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol?

5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol has a molecular weight of 783.56 g/mol, XLogP of 8.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(E)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-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;propan-1-ol is sourced from PubChem (CID 142443394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).