N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide

C35H51ClN2O4 — CID 153341200

About N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide

N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide (PubChem CID 153341200) has the molecular formula C35H51ClN2O4 and a molecular weight of 599.26 g/mol. Its IUPAC name is N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide
• PubChem CID: 153341200
• Molecular Formula: C35H51ClN2O4
• Molecular Weight: 599.26 g/mol
• Exact Mass: 598.35
• IUPAC Name: N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(C)O)cc2N(CC(C)C(CC)C(C/C=C\CN(C)C(C)=O)OC)C1
• InChI: InChI=1S/C35H51ClN2O4/c1-8-12-28-19-30(36)15-16-32(28)29-22-38(33-20-27(25(4)39)14-17-35(33)42-23-29)21-24(3)31(9-2)34(41-7)13-10-11-18-37(6)26(5)40/h10-11,14-17,19-20,24-25,29,31,34,39H,8-9,12-13,18,21-23H2,1-7H3/b11-10-
• InChIKey: DBFXRCBRFFRSAD-KHPPLWFESA-N
• XLogP: 7.43
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.26
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide?

The IUPAC name of N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide (CID 153341200) is N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide.

What is the SMILES notation for N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide?

The canonical SMILES for N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide is CCCc1cc(Cl)ccc1C1COc2ccc(C(C)O)cc2N(CC(C)C(CC)C(C/C=C\CN(C)C(C)=O)OC)C1.

What is the InChIKey of N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide?

The InChIKey is DBFXRCBRFFRSAD-KHPPLWFESA-N. The full InChI is InChI=1S/C35H51ClN2O4/c1-8-12-28-19-30(36)15-16-32(28)29-22-38(33-20-27(25(4)39)14-17-35(33)42-23-29)21-24(3)31(9-2)34(41-7)13-10-11-18-37(6)26(5)40/h10-11,14-17,19-20,24-25,29,31,34,39H,8-9,12-13,18,21-23H2,1-7H3/b11-10-.

What are the key properties of N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide?

N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide has a molecular weight of 599.26 g/mol, XLogP of 7.43, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-8-[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-6-ethyl-5-methoxy-7-methyloct-2-enyl]-N-methylacetamide is sourced from PubChem (CID 153341200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).