3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C33H44ClN3O5 — CID 142532917

About 3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 142532917) has the molecular formula C33H44ClN3O5 and a molecular weight of 598.18 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 142532917
• Molecular Formula: C33H44ClN3O5
• Molecular Weight: 598.18 g/mol
• Exact Mass: 597.30
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(N)=O)cc2N(CC2CCC2CC2OCC(N3CC(OC)C3)CO2)C1
• InChI: InChI=1S/C33H44ClN3O5/c1-3-4-22-11-26(34)8-9-29(22)25-15-37(30-12-23(33(35)38)7-10-31(30)40-18-25)14-24-6-5-21(24)13-32-41-19-27(20-42-32)36-16-28(17-36)39-2/h7-12,21,24-25,27-28,32H,3-6,13-20H2,1-2H3,(H2,35,38)
• InChIKey: MWPWNKSITKDLNC-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 86.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.18
LogP ≤ 5	4.86
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-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 142532917) is 3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

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

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CCCc1cc(Cl)ccc1C1COc2ccc(C(N)=O)cc2N(CC2CCC2CC2OCC(N3CC(OC)C3)CO2)C1.

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

The InChIKey is MWPWNKSITKDLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O5/c1-3-4-22-11-26(34)8-9-29(22)25-15-37(30-12-23(33(35)38)7-10-31(30)40-18-25)14-24-6-5-21(24)13-32-41-19-27(20-42-32)36-16-28(17-36)39-2/h7-12,21,24-25,27-28,32H,3-6,13-20H2,1-2H3,(H2,35,38).

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

3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 598.18 g/mol, XLogP of 4.86, 10 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-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142532917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).