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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide

C37H51ClF2N2O5 — CID 139477477

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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide (PubChem CID 139477477) has the molecular formula C37H51ClF2N2O5 and a molecular weight of 677.27 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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide
• PubChem CID: 139477477
• Molecular Formula: C37H51ClF2N2O5
• Molecular Weight: 677.27 g/mol
• Exact Mass: 676.35
• 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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(C)O)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCCOCC(F)F)C1
• InChI: InChI=1S/C37H51ClF2N2O5/c1-5-8-28-19-31(38)12-14-32(28)30-22-42(34-20-27(25(2)43)11-15-36(34)47-23-30)21-29-10-13-33(29)35(46-18-17-45-24-37(39)40)9-6-7-16-41(4)26(3)44/h6,9,11-12,14-15,19-20,25,29-30,33,35,37,43H,5,7-8,10,13,16-18,21-24H2,1-4H3/b9-6+
• InChIKey: KALRWMWRBWAAAG-RMKNXTFCSA-N
• XLogP: 7.45
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.27
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide (CID 139477477) 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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide is CCCc1cc(Cl)ccc1C1COc2ccc(C(C)O)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCCOCC(F)F)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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide?

The InChIKey is KALRWMWRBWAAAG-RMKNXTFCSA-N. The full InChI is InChI=1S/C37H51ClF2N2O5/c1-5-8-28-19-31(38)12-14-32(28)30-22-42(34-20-27(25(2)43)11-15-36(34)47-23-30)21-29-10-13-33(29)35(46-18-17-45-24-37(39)40)9-6-7-16-41(4)26(3)44/h6,9,11-12,14-15,19-20,25,29-30,33,35,37,43H,5,7-8,10,13,16-18,21-24H2,1-4H3/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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide has a molecular weight of 677.27 g/mol, XLogP of 7.45, 17 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-(2,2-difluoroethoxy)ethoxy]pent-3-enyl]-N-methylacetamide is sourced from PubChem (CID 139477477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).