(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H34FN3O4 — CID 129435960

IUPAC(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C31H34FN3O4/c1-18-6-5-8-22(16-18)33-28(36)25-24-14-15-31(39-24)26(25)30(38)35(17-20-10-12-21(32)13-11-20)27(31)29(37)34-23-9-4-3-7-19(23)2/h5-6,8,10-16,19,23-27H,3-4,7,9,17H2,1-2H3,(H,33,36)(H,34,37)/t19-,23+,24-,25+,26-,27-,31-/m1/s1
InChIKeyKKPYPDKBSZXQAM-UOGWVBNVSA-N
MW531.63 g/mol
LogP4.12
Rot. Bonds6

About (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435960) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435960
Molecular FormulaC31H34FN3O4
Molecular Weight531.63 g/mol
Exact Mass531.25
IUPAC Name(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C31H34FN3O4/c1-18-6-5-8-22(16-18)33-28(36)25-24-14-15-31(39-24)26(25)30(38)35(17-20-10-12-21(32)13-11-20)27(31)29(37)34-23-9-4-3-7-19(23)2/h5-6,8,10-16,19,23-27H,3-4,7,9,17H2,1-2H3,(H,33,36)(H,34,37)/t19-,23+,24-,25+,26-,27-,31-/m1/s1
InChIKeyKKPYPDKBSZXQAM-UOGWVBNVSA-N
XLogP4.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98182079
(1S,2R,5R,6S,7S)-3-benzyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129434975
(5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049746
3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4596170
(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436790
(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436810
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181256
2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4197297
(5S,7R)-2-N,3-bis(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049808
(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435842
(5R,7S)-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049797
2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504124

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435960) is (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1.
What is the InChIKey of (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is KKPYPDKBSZXQAM-UOGWVBNVSA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-18-6-5-8-22(16-18)33-28(36)25-24-14-15-31(39-24)26(25)30(38)35(17-20-10-12-21(32)13-11-20)27(31)29(37)34-23-9-4-3-7-19(23)2/h5-6,8,10-16,19,23-27H,3-4,7,9,17H2,1-2H3,(H,33,36)(H,34,37)/t19-,23+,24-,25+,26-,27-,31-/m1/s1.
What are the key properties of (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 531.63 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).