(5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H33ClFN3O4 — CID 87048814

IUPAC(5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC1CCCC(NC(=O)C2N(Cc3ccc(F)cc3)C(=O)[C@H]3C(C(=O)Nc4ccc(Cl)cc4)[C@H]4C=CC23O4)C1C
InChIInChI=1S/C31H33ClFN3O4/c1-17-4-3-5-23(18(17)2)35-29(38)27-31-15-14-24(40-31)25(28(37)34-22-12-8-20(32)9-13-22)26(31)30(39)36(27)16-19-6-10-21(33)11-7-19/h6-15,17-18,23-27H,3-5,16H2,1-2H3,(H,34,37)(H,35,38)/t17?,18?,23?,24-,25?,26-,27?,31?/m1/s1
InChIKeyBPXRRBSHNPYMSY-MFZCMYPJSA-N
MW566.07 g/mol
LogP4.71
Rot. Bonds6

About (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048814) has the molecular formula C31H33ClFN3O4 and a molecular weight of 566.07 g/mol. Its IUPAC name is (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID87048814
Molecular FormulaC31H33ClFN3O4
Molecular Weight566.07 g/mol
Exact Mass565.21
IUPAC Name(5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC1CCCC(NC(=O)C2N(Cc3ccc(F)cc3)C(=O)[C@H]3C(C(=O)Nc4ccc(Cl)cc4)[C@H]4C=CC23O4)C1C
InChIInChI=1S/C31H33ClFN3O4/c1-17-4-3-5-23(18(17)2)35-29(38)27-31-15-14-24(40-31)25(28(37)34-22-12-8-20(32)9-13-22)26(31)30(39)36(27)16-19-6-10-21(33)11-7-19/h6-15,17-18,23-27H,3-5,16H2,1-2H3,(H,34,37)(H,35,38)/t17?,18?,23?,24-,25?,26-,27?,31?/m1/s1
InChIKeyBPXRRBSHNPYMSY-MFZCMYPJSA-N
XLogP4.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.07
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048814) is (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(Cc3ccc(F)cc3)C(=O)[C@H]3C(C(=O)Nc4ccc(Cl)cc4)[C@H]4C=CC23O4)C1C.
What is the InChIKey of (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is BPXRRBSHNPYMSY-MFZCMYPJSA-N. The full InChI is InChI=1S/C31H33ClFN3O4/c1-17-4-3-5-23(18(17)2)35-29(38)27-31-15-14-24(40-31)25(28(37)34-22-12-8-20(32)9-13-22)26(31)30(39)36(27)16-19-6-10-21(33)11-7-19/h6-15,17-18,23-27H,3-5,16H2,1-2H3,(H,34,37)(H,35,38)/t17?,18?,23?,24-,25?,26-,27?,31?/m1/s1.
What are the key properties of (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 566.07 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).