N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide

C38H52ClF2N3O4 — CID 139476854

About N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide

N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide (PubChem CID 139476854) has the molecular formula C38H52ClF2N3O4 and a molecular weight of 688.30 g/mol. Its IUPAC name is N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide
• PubChem CID: 139476854
• Molecular Formula: C38H52ClF2N3O4
• Molecular Weight: 688.30 g/mol
• Exact Mass: 687.36
• IUPAC Name: N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(C)O)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCCN2CC(F)(F)C2)C1
• InChI: InChI=1S/C38H52ClF2N3O4/c1-5-8-29-19-32(39)12-14-33(29)31-22-44(35-20-28(26(2)45)11-15-37(35)48-23-31)21-30-10-13-34(30)36(9-6-7-16-42(4)27(3)46)47-18-17-43-24-38(40,41)25-43/h6,9,11-12,14-15,19-20,26,30-31,34,36,45H,5,7-8,10,13,16-18,21-25H2,1-4H3/b9-6+
• InChIKey: CJGYIQDXPPMKSI-RMKNXTFCSA-N
• XLogP: 7.12
• TPSA: 65.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.30
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide (CID 139476854) is N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide.

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

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

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

The InChIKey is CJGYIQDXPPMKSI-RMKNXTFCSA-N. The full InChI is InChI=1S/C38H52ClF2N3O4/c1-5-8-29-19-32(39)12-14-33(29)31-22-44(35-20-28(26(2)45)11-15-37(35)48-23-31)21-30-10-13-34(30)36(9-6-7-16-42(4)27(3)46)47-18-17-43-24-38(40,41)25-43/h6,9,11-12,14-15,19-20,26,30-31,34,36,45H,5,7-8,10,13,16-18,21-25H2,1-4H3/b9-6+.

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

N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide has a molecular weight of 688.30 g/mol, XLogP of 7.12, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pent-3-enyl]-N-methylacetamide is sourced from PubChem (CID 139476854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).