6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4223745) has the molecular formula C31H39ClFN3O4 and a molecular weight of 572.12 g/mol. Its IUPAC name is 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	4223745
Molecular Formula	C31H39ClFN3O4
Molecular Weight	572.12 g/mol
Exact Mass	571.26
IUPAC Name	6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CC1CCC(N2C(=O)C3C(C(=O)Nc4ccc(F)c(Cl)c4)C4C=CC3(O4)C2C(=O)NC2CCCC(C)C2C)CC1
InChI	InChI=1S/C31H39ClFN3O4/c1-16-7-10-20(11-8-16)36-27(29(38)35-23-6-4-5-17(2)18(23)3)31-14-13-24(40-31)25(26(31)30(36)39)28(37)34-19-9-12-22(33)21(32)15-19/h9,12-18,20,23-27H,4-8,10-11H2,1-3H3,(H,34,37)(H,35,38)
InChIKey	IVIZMUMPAPVLTR-UHFFFAOYSA-N
XLogP	5.09
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.12
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4223745) is 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCC(N2C(=O)C3C(C(=O)Nc4ccc(F)c(Cl)c4)C4C=CC3(O4)C2C(=O)NC2CCCC(C)C2C)CC1.

What is the InChIKey of 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is IVIZMUMPAPVLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN3O4/c1-16-7-10-20(11-8-16)36-27(29(38)35-23-6-4-5-17(2)18(23)3)31-14-13-24(40-31)25(26(31)30(36)39)28(37)34-19-9-12-22(33)21(32)15-19/h9,12-18,20,23-27H,4-8,10-11H2,1-3H3,(H,34,37)(H,35,38).

What are the key properties of 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 572.12 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4223745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).