3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane

C34H51ClN2O3S — CID 142532757

About 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane

3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane (PubChem CID 142532757) has the molecular formula C34H51ClN2O3S and a molecular weight of 603.31 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane
• PubChem CID: 142532757
• Molecular Formula: C34H51ClN2O3S
• Molecular Weight: 603.31 g/mol
• Exact Mass: 602.33
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane
• SMILES: CC.CCCCC(CC)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1C)CC(c1ccc(Cl)cc1CCC)CO2
• InChI: InChI=1S/C32H45ClN2O3S.C2H6/c1-5-8-10-28(7-3)39(37)34-32(36)24-13-16-31-30(18-24)35(19-25-12-11-22(25)4)20-26(21-38-31)29-15-14-27(33)17-23(29)9-6-2;1-2/h13-18,22,25-26,28H,5-12,19-21H2,1-4H3,(H,34,36);1-2H3
• InChIKey: FJIMXURIGVXCDX-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.31
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane (CID 142532757) is 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane is CC.CCCCC(CC)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1C)CC(c1ccc(Cl)cc1CCC)CO2.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane?

The InChIKey is FJIMXURIGVXCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O3S.C2H6/c1-5-8-10-28(7-3)39(37)34-32(36)24-13-16-31-30(18-24)35(19-25-12-11-22(25)4)20-26(21-38-31)29-15-14-27(33)17-23(29)9-6-2;1-2/h13-18,22,25-26,28H,5-12,19-21H2,1-4H3,(H,34,36);1-2H3.

What are the key properties of 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane?

3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane has a molecular weight of 603.31 g/mol, XLogP of 8.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane is sourced from PubChem (CID 142532757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).