N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid

C33H49ClN2O4 — CID 153341369

About N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid

N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid (PubChem CID 153341369) has the molecular formula C33H49ClN2O4 and a molecular weight of 573.22 g/mol. Its IUPAC name is N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid.

Molecular Properties

• Compound Name: N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid
• PubChem CID: 153341369
• Molecular Formula: C33H49ClN2O4
• Molecular Weight: 573.22 g/mol
• Exact Mass: 572.34
• IUPAC Name: N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc(C)cc2N(CCCC/C=C/CN(C)C(=O)CC)C1.O=CO
• InChI: InChI=1S/C30H41ClN2O2.C2H6.CH2O2/c1-5-12-24-20-26(31)14-15-27(24)25-21-33(28-19-23(3)13-16-29(28)35-22-25)18-11-9-7-8-10-17-32(4)30(34)6-2;1-2;2-1-3/h8,10,13-16,19-20,25H,5-7,9,11-12,17-18,21-22H2,1-4H3;1-2H3;1H,(H,2,3)/b10-8+
• InChIKey: GXMRNWAJPBLQQC-PIHABLKOSA-N
• XLogP: 7.91
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.22
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid?

The IUPAC name of N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid (CID 153341369) is N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid.

What is the SMILES notation for N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid?

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

What is the InChIKey of N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid?

The InChIKey is GXMRNWAJPBLQQC-PIHABLKOSA-N. The full InChI is InChI=1S/C30H41ClN2O2.C2H6.CH2O2/c1-5-12-24-20-26(31)14-15-27(24)25-21-33(28-19-23(3)13-16-29(28)35-22-25)18-11-9-7-8-10-17-32(4)30(34)6-2;1-2;2-1-3/h8,10,13-16,19-20,25H,5-7,9,11-12,17-18,21-22H2,1-4H3;1-2H3;1H,(H,2,3)/b10-8+;;.

What are the key properties of N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid?

N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid has a molecular weight of 573.22 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-7-[3-(4-chloro-2-propylphenyl)-7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]hept-2-enyl]-N-methylpropanamide;ethane;formic acid is sourced from PubChem (CID 153341369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).