6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H37ClFN3O4 — CID 145476023

About 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 145476023) has the molecular formula C32H37ClFN3O4 and a molecular weight of 582.12 g/mol. Its IUPAC name is 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 145476023
• Molecular Formula: C32H37ClFN3O4
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.25
• IUPAC Name: 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1cc(Cl)cc(NC(=O)C2C3CCC4(O3)C2C(=O)N(Cc2ccc(F)cc2)C4C(=O)NC2CCCC(C)C2C)c1
• InChI: InChI=1S/C32H37ClFN3O4/c1-17-13-21(33)15-23(14-17)35-29(38)26-25-11-12-32(41-25)27(26)31(40)37(16-20-7-9-22(34)10-8-20)28(32)30(39)36-24-6-4-5-18(2)19(24)3/h7-10,13-15,18-19,24-28H,4-6,11-12,16H2,1-3H3,(H,35,38)(H,36,39)
• InChIKey: MPXPHGHFYLGCIE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 145476023) is 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cc(Cl)cc(NC(=O)C2C3CCC4(O3)C2C(=O)N(Cc2ccc(F)cc2)C4C(=O)NC2CCCC(C)C2C)c1.

What is the InChIKey of 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is MPXPHGHFYLGCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN3O4/c1-17-13-21(33)15-23(14-17)35-29(38)26-25-11-12-32(41-25)27(26)31(40)37(16-20-7-9-22(34)10-8-20)28(32)30(39)36-24-6-4-5-18(2)19(24)3/h7-10,13-15,18-19,24-28H,4-6,11-12,16H2,1-3H3,(H,35,38)(H,36,39).

What are the key properties of 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 582.12 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 145476023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).