3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine

C42H66ClN3O5S — CID 142533010

About 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine

3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine (PubChem CID 142533010) has the molecular formula C42H66ClN3O5S and a molecular weight of 760.53 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine
• PubChem CID: 142533010
• Molecular Formula: C42H66ClN3O5S
• Molecular Weight: 760.53 g/mol
• Exact Mass: 759.44
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)NS(=O)C(C)C(C)CCC)cc2N(CC2CCC2CC2OCCCO2)C1.CNC1CC1
• InChI: InChI=1S/C36H51ClN2O5S.C4H9N.C2H6/c1-5-8-24(3)25(4)45(41)38-36(40)28-12-15-34-33(19-28)39(21-29-11-10-26(29)20-35-42-16-7-17-43-35)22-30(23-44-34)32-14-13-31(37)18-27(32)9-6-2;1-5-4-2-3-4;1-2/h12-15,18-19,24-26,29-30,35H,5-11,16-17,20-23H2,1-4H3,(H,38,40);4-5H,2-3H2,1H3;1-2H3
• InChIKey: VPEHHFWERLGEJW-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.53
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
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-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine (CID 142533010) is 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine.

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

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine is CC.CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)NS(=O)C(C)C(C)CCC)cc2N(CC2CCC2CC2OCCCO2)C1.CNC1CC1.

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

The InChIKey is VPEHHFWERLGEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51ClN2O5S.C4H9N.C2H6/c1-5-8-24(3)25(4)45(41)38-36(40)28-12-15-34-33(19-28)39(21-29-11-10-26(29)20-35-42-16-7-17-43-35)22-30(23-44-34)32-14-13-31(37)18-27(32)9-6-2;1-5-4-2-3-4;1-2/h12-15,18-19,24-26,29-30,35H,5-11,16-17,20-23H2,1-4H3,(H,38,40);4-5H,2-3H2,1H3;1-2H3.

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

3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine has a molecular weight of 760.53 g/mol, XLogP of 9.07, 14 rotatable bonds, 2 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-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine is sourced from PubChem (CID 142533010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).