2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide

C41H56ClF2N5O6S — CID 139476883

About 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide

2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide (PubChem CID 139476883) has the molecular formula C41H56ClF2N5O6S and a molecular weight of 820.44 g/mol. Its IUPAC name is 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide
• PubChem CID: 139476883
• Molecular Formula: C41H56ClF2N5O6S
• Molecular Weight: 820.44 g/mol
• Exact Mass: 819.36
• IUPAC Name: 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)NS(=O)N3CCC3)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCCN2CC(F)(F)C2)C1
• InChI: InChI=1S/C41H56ClF2N5O6S/c1-4-8-29-21-33(42)12-14-34(29)32-24-48(36-22-30(11-15-38(36)55-25-32)39(51)40(52)45-56(53)49-17-7-18-49)23-31-10-13-35(31)37(9-5-6-16-46(3)28(2)50)54-20-19-47-26-41(43,44)27-47/h5,9,11-12,14-15,21-22,31-32,35,37,39,51H,4,6-8,10,13,16-20,23-27H2,1-3H3,(H,45,52)/b9-5+
• InChIKey: CRDSTHWIWSSAQE-WEVVVXLNSA-N
• XLogP: 5.50
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.44
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide?

The IUPAC name of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide (CID 139476883) is 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide.

What is the SMILES notation for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide?

The canonical SMILES for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide is CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)NS(=O)N3CCC3)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCCN2CC(F)(F)C2)C1.

What is the InChIKey of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide?

The InChIKey is CRDSTHWIWSSAQE-WEVVVXLNSA-N. The full InChI is InChI=1S/C41H56ClF2N5O6S/c1-4-8-29-21-33(42)12-14-34(29)32-24-48(36-22-30(11-15-38(36)55-25-32)39(51)40(52)45-56(53)49-17-7-18-49)23-31-10-13-35(31)37(9-5-6-16-46(3)28(2)50)54-20-19-47-26-41(43,44)27-47/h5,9,11-12,14-15,21-22,31-32,35,37,39,51H,4,6-8,10,13,16-20,23-27H2,1-3H3,(H,45,52)/b9-5+.

What are the key properties of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide?

2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide has a molecular weight of 820.44 g/mol, XLogP of 5.50, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(azetidin-1-ylsulfinyl)-2-hydroxyacetamide is sourced from PubChem (CID 139476883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).