[1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone

C35H43ClN2O4 — CID 123361334

About [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone

[1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone (PubChem CID 123361334) has the molecular formula C35H43ClN2O4 and a molecular weight of 591.19 g/mol. Its IUPAC name is [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone.

Molecular Properties

• Compound Name: [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone
• PubChem CID: 123361334
• Molecular Formula: C35H43ClN2O4
• Molecular Weight: 591.19 g/mol
• Exact Mass: 590.29
• IUPAC Name: [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone
• SMILES: COCC1(C(=O)C2CO2)CCN(Cc2ccc(C3=NOC(c4ccc(C5CCCCC5)c(Cl)c4)=CCC3C)cc2)CC1
• InChI: InChI=1S/C35H43ClN2O4/c1-24-8-15-31(28-13-14-29(30(36)20-28)26-6-4-3-5-7-26)42-37-33(24)27-11-9-25(10-12-27)21-38-18-16-35(17-19-38,23-40-2)34(39)32-22-41-32/h9-15,20,24,26,32H,3-8,16-19,21-23H2,1-2H3
• InChIKey: KIXAQCQYJAPUIR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 63.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.19
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone?

The IUPAC name of [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone (CID 123361334) is [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone.

What is the SMILES notation for [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone?

The canonical SMILES for [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone is COCC1(C(=O)C2CO2)CCN(Cc2ccc(C3=NOC(c4ccc(C5CCCCC5)c(Cl)c4)=CCC3C)cc2)CC1.

What is the InChIKey of [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone?

The InChIKey is KIXAQCQYJAPUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN2O4/c1-24-8-15-31(28-13-14-29(30(36)20-28)26-6-4-3-5-7-26)42-37-33(24)27-11-9-25(10-12-27)21-38-18-16-35(17-19-38,23-40-2)34(39)32-22-41-32/h9-15,20,24,26,32H,3-8,16-19,21-23H2,1-2H3.

What are the key properties of [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone?

[1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone has a molecular weight of 591.19 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[7-(3-chloro-4-cyclohexylphenyl)-4-methyl-4,5-dihydrooxazepin-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidin-4-yl]-(oxiran-2-yl)methanone is sourced from PubChem (CID 123361334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).