3-chloroazetidine;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

C39H57Cl2N3O5S — CID 142532854

About 3-chloroazetidine;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

3-chloroazetidine;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 (PubChem CID 142532854) has the molecular formula C39H57Cl2N3O5S and a molecular weight of 750.87 g/mol. Its IUPAC name is 3-chloroazetidine;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.

Molecular Properties

• Compound Name: 3-chloroazetidine;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
• PubChem CID: 142532854
• Molecular Formula: C39H57Cl2N3O5S
• Molecular Weight: 750.87 g/mol
• Exact Mass: 749.34
• IUPAC Name: 3-chloroazetidine;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
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)NS(=O)C(C)C(C)CCC)cc2N(CC2CCC2CC2OCCCO2)C1.ClC1CNC1
• InChI: InChI=1S/C36H51ClN2O5S.C3H6ClN/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;4-3-1-5-2-3/h12-15,18-19,24-26,29-30,35H,5-11,16-17,20-23H2,1-4H3,(H,38,40);3,5H,1-2H2
• InChIKey: JDZODOBFZRMCTM-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.87
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloroazetidine;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?

The IUPAC name of 3-chloroazetidine;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 (CID 142532854) is 3-chloroazetidine;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.

What is the SMILES notation for 3-chloroazetidine;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?

The canonical SMILES for 3-chloroazetidine;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 is CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)NS(=O)C(C)C(C)CCC)cc2N(CC2CCC2CC2OCCCO2)C1.ClC1CNC1.

What is the InChIKey of 3-chloroazetidine;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?

The InChIKey is JDZODOBFZRMCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51ClN2O5S.C3H6ClN/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;4-3-1-5-2-3/h12-15,18-19,24-26,29-30,35H,5-11,16-17,20-23H2,1-4H3,(H,38,40);3,5H,1-2H2.

What are the key properties of 3-chloroazetidine;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?

3-chloroazetidine;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 has a molecular weight of 750.87 g/mol, XLogP of 7.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloroazetidine;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 is sourced from PubChem (CID 142532854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).