3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C38H55ClN2O6S — CID 142532425

About 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 142532425) has the molecular formula C38H55ClN2O6S and a molecular weight of 703.39 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 142532425
• Molecular Formula: C38H55ClN2O6S
• Molecular Weight: 703.39 g/mol
• Exact Mass: 702.35
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)NS(=O)C(CCOC)C(C)CCC)cc2N(CC2CCC2CC2OCCCO2)C1
• InChI: InChI=1S/C38H55ClN2O6S/c1-5-8-26(3)36(16-19-44-4)48(43)40-38(42)29-12-15-35-34(21-29)41(23-30-11-10-27(30)22-37-45-17-7-18-46-37)24-31(25-47-35)33-14-13-32(39)20-28(33)9-6-2/h12-15,20-21,26-27,30-31,36-37H,5-11,16-19,22-25H2,1-4H3,(H,40,42)
• InChIKey: FKPXWPJUXYQMJS-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.39
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 142532425) is 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)NS(=O)C(CCOC)C(C)CCC)cc2N(CC2CCC2CC2OCCCO2)C1.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is FKPXWPJUXYQMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55ClN2O6S/c1-5-8-26(3)36(16-19-44-4)48(43)40-38(42)29-12-15-35-34(21-29)41(23-30-11-10-27(30)22-37-45-17-7-18-46-37)24-31(25-47-35)33-14-13-32(39)20-28(33)9-6-2/h12-15,20-21,26-27,30-31,36-37H,5-11,16-19,22-25H2,1-4H3,(H,40,42).

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 703.39 g/mol, XLogP of 7.69, 16 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-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142532425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).