2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid

C30H39ClN2O5 — CID 153341120

About 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid

2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid (PubChem CID 153341120) has the molecular formula C30H39ClN2O5 and a molecular weight of 543.10 g/mol. Its IUPAC name is 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid
• PubChem CID: 153341120
• Molecular Formula: C30H39ClN2O5
• Molecular Weight: 543.10 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)O)cc2N(CCCC/C=C/CN(C)C(C)=O)C1
• InChI: InChI=1S/C30H39ClN2O5/c1-4-10-22-17-25(31)12-13-26(22)24-19-33(16-9-7-5-6-8-15-32(3)21(2)34)27-18-23(29(35)30(36)37)11-14-28(27)38-20-24/h6,8,11-14,17-18,24,29,35H,4-5,7,9-10,15-16,19-20H2,1-3H3,(H,36,37)/b8-6+
• InChIKey: XCNWMKQMNCZPHZ-SOFGYWHQSA-N
• XLogP: 5.60
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.10
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid?

The IUPAC name of 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid (CID 153341120) is 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid?

The canonical SMILES for 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid is CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)O)cc2N(CCCC/C=C/CN(C)C(C)=O)C1.

What is the InChIKey of 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid?

The InChIKey is XCNWMKQMNCZPHZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H39ClN2O5/c1-4-10-22-17-25(31)12-13-26(22)24-19-33(16-9-7-5-6-8-15-32(3)21(2)34)27-18-23(29(35)30(36)37)11-14-28(27)38-20-24/h6,8,11-14,17-18,24,29,35H,4-5,7,9-10,15-16,19-20H2,1-3H3,(H,36,37)/b8-6+.

What are the key properties of 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid?

2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid has a molecular weight of 543.10 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 153341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).