3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C42H61ClN4O4S — CID 142443186

About 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 142443186) has the molecular formula C42H61ClN4O4S and a molecular weight of 753.49 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]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-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 142443186
• Molecular Formula: C42H61ClN4O4S
• Molecular Weight: 753.49 g/mol
• Exact Mass: 752.41
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: CC/C=C/C(CN1CCC(N2CCOCC2)CC1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21
• InChI: InChI=1S/C42H61ClN4O4S/c1-5-7-9-33(26-45-18-16-37(17-19-45)46-20-22-50-23-21-46)39-13-10-34(39)27-47-28-35(38-14-12-36(43)24-31(38)8-6-2)29-51-41-15-11-32(25-40(41)47)42(48)44-52(49)30(3)4/h7,9,11-12,14-15,24-25,30,33-35,37,39H,5-6,8,10,13,16-23,26-29H2,1-4H3,(H,44,48)/b9-7+
• InChIKey: NEEXENQAEMPRDL-VQHVLOKHSA-N
• XLogP: 7.48
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.49
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
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 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]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-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 142443186) is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]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-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]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-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CC/C=C/C(CN1CCC(N2CCOCC2)CC1)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-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is NEEXENQAEMPRDL-VQHVLOKHSA-N. The full InChI is InChI=1S/C42H61ClN4O4S/c1-5-7-9-33(26-45-18-16-37(17-19-45)46-20-22-50-23-21-46)39-13-10-34(39)27-47-28-35(38-14-12-36(43)24-31(38)8-6-2)29-51-41-15-11-32(25-40(41)47)42(48)44-52(49)30(3)4/h7,9,11-12,14-15,24-25,30,33-35,37,39H,5-6,8,10,13,16-23,26-29H2,1-4H3,(H,44,48)/b9-7+.

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 753.49 g/mol, XLogP of 7.48, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(4-morpholin-4-ylpiperidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142443186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).