(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

C31H34FN3O4 — CID 98181256

IUPAC(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
SMILESCc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H34FN3O4/c1-18-14-19(2)16-23(15-18)34-28(36)25-24-12-13-31(39-24)26(25)30(38)35(17-20-8-10-21(32)11-9-20)27(31)29(37)33-22-6-4-3-5-7-22/h8-16,22,24-27H,3-7,17H2,1-2H3,(H,33,37)(H,34,36)/t24-,25-,26-,27+,31-/m0/s1
InChIKeyQEBZDGFIMUDBKQ-LUOFYKQISA-N
MW531.63 g/mol
LogP4.18
Rot. Bonds6

About (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

(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 (PubChem CID 98181256) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98181256
Molecular FormulaC31H34FN3O4
Molecular Weight531.63 g/mol
Exact Mass531.25
IUPAC Name(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
SMILESCc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H34FN3O4/c1-18-14-19(2)16-23(15-18)34-28(36)25-24-12-13-31(39-24)26(25)30(38)35(17-20-8-10-21(32)11-9-20)27(31)29(37)33-22-6-4-3-5-7-22/h8-16,22,24-27H,3-7,17H2,1-2H3,(H,33,37)(H,34,36)/t24-,25-,26-,27+,31-/m0/s1
InChIKeyQEBZDGFIMUDBKQ-LUOFYKQISA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181240
(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181232
(1R,2R,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748357
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180675
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765967
(5S,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049396
(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753172
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753307
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100625831
(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
(1S,2S,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181194

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)NC2CCCCC2)c1.
What is the InChIKey of (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?
The InChIKey is QEBZDGFIMUDBKQ-LUOFYKQISA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-18-14-19(2)16-23(15-18)34-28(36)25-24-12-13-31(39-24)26(25)30(38)35(17-20-8-10-21(32)11-9-20)27(31)29(37)33-22-6-4-3-5-7-22/h8-16,22,24-27H,3-7,17H2,1-2H3,(H,33,37)(H,34,36)/t24-,25-,26-,27+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98181256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).