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

C32H36FN3O5 — CID 129435641

IUPAC(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(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]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C32H36FN3O5/c1-18-5-4-6-24(19(18)2)35-30(38)28-32-16-15-25(41-32)26(29(37)34-22-11-13-23(40-3)14-12-22)27(32)31(39)36(28)17-20-7-9-21(33)10-8-20/h7-16,18-19,24-28H,4-6,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,19+,24+,25-,26+,27-,28-,32-/m0/s1
InChIKeyHPJVXSNAWMVMQM-RRMHXFCVSA-N
MW561.65 g/mol
LogP4.06
Rot. Bonds7

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435641) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435641
Molecular FormulaC32H36FN3O5
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC Name(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(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]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C32H36FN3O5/c1-18-5-4-6-24(19(18)2)35-30(38)28-32-16-15-25(41-32)26(29(37)34-22-11-13-23(40-3)14-12-22)27(32)31(39)36(28)17-20-7-9-21(33)10-8-20/h7-16,18-19,24-28H,4-6,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,19+,24+,25-,26+,27-,28-,32-/m0/s1
InChIKeyHPJVXSNAWMVMQM-RRMHXFCVSA-N
XLogP4.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-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

Related Compounds

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048720
3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503704
(1S,2R,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437022
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436040
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437281
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437282
3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4189099
(5R,7S)-3-[(2-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048710
(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
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435268
(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048718
(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435322

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435641) is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(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]2CCC[C@H](C)[C@H]2C)cc1.
What is the InChIKey of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is HPJVXSNAWMVMQM-RRMHXFCVSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-18-5-4-6-24(19(18)2)35-30(38)28-32-16-15-25(41-32)26(29(37)34-22-11-13-23(40-3)14-12-22)27(32)31(39)36(28)17-20-7-9-21(33)10-8-20/h7-16,18-19,24-28H,4-6,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,19+,24+,25-,26+,27-,28-,32-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).