6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide

C33H45ClN2O4S — CID 142532820

About 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide

6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide (PubChem CID 142532820) has the molecular formula C33H45ClN2O4S and a molecular weight of 601.25 g/mol. Its IUPAC name is 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide.

Molecular Properties

• Compound Name: 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide
• PubChem CID: 142532820
• Molecular Formula: C33H45ClN2O4S
• Molecular Weight: 601.25 g/mol
• Exact Mass: 600.28
• IUPAC Name: 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C=O)cc2N(CC2CCC2C(C=O)CCCC(C)CS(=O)NC)C1
• InChI: InChI=1S/C33H45ClN2O4S/c1-4-6-25-16-29(34)11-13-30(25)28-18-36(32-15-24(19-37)9-14-33(32)40-21-28)17-26-10-12-31(26)27(20-38)8-5-7-23(2)22-41(39)35-3/h9,11,13-16,19-20,23,26-28,31,35H,4-8,10,12,17-18,21-22H2,1-3H3
• InChIKey: DOAWAMJBPLKQQS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.25
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide?

The IUPAC name of 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide (CID 142532820) is 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide.

What is the SMILES notation for 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide?

The canonical SMILES for 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide is CCCc1cc(Cl)ccc1C1COc2ccc(C=O)cc2N(CC2CCC2C(C=O)CCCC(C)CS(=O)NC)C1.

What is the InChIKey of 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide?

The InChIKey is DOAWAMJBPLKQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN2O4S/c1-4-6-25-16-29(34)11-13-30(25)28-18-36(32-15-24(19-37)9-14-33(32)40-21-28)17-26-10-12-31(26)27(20-38)8-5-7-23(2)22-41(39)35-3/h9,11,13-16,19-20,23,26-28,31,35H,4-8,10,12,17-18,21-22H2,1-3H3.

What are the key properties of 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide?

6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide has a molecular weight of 601.25 g/mol, XLogP of 6.62, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide is sourced from PubChem (CID 142532820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).