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

C30H38FN3O4 — CID 164640569

IUPAC(1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@@]12C=C[C@]3(O1)C(C(=O)NC1CCCCC1)N(C1CCCCCC1)C(=O)[C@@H]3C2C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H38FN3O4/c1-29-17-18-30(38-29)24(23(29)26(35)32-21-15-13-19(31)14-16-21)28(37)34(22-11-7-2-3-8-12-22)25(30)27(36)33-20-9-5-4-6-10-20/h13-18,20,22-25H,2-12H2,1H3,(H,32,35)(H,33,36)/t23?,24-,25?,29-,30+/m0/s1
InChIKeyJXMRPVKWNQIMKU-CXPIGGBFSA-N
MW523.65 g/mol
LogP4.48
Rot. Bonds5

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

(1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 164640569) has the molecular formula C30H38FN3O4 and a molecular weight of 523.65 g/mol. Its IUPAC name is (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID164640569
Molecular FormulaC30H38FN3O4
Molecular Weight523.65 g/mol
Exact Mass523.28
IUPAC Name(1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@@]12C=C[C@]3(O1)C(C(=O)NC1CCCCC1)N(C1CCCCCC1)C(=O)[C@@H]3C2C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H38FN3O4/c1-29-17-18-30(38-29)24(23(29)26(35)32-21-15-13-19(31)14-16-21)28(37)34(22-11-7-2-3-8-12-22)25(30)27(36)33-20-9-5-4-6-10-20/h13-18,20,22-25H,2-12H2,1H3,(H,32,35)(H,33,36)/t23?,24-,25?,29-,30+/m0/s1
InChIKeyJXMRPVKWNQIMKU-CXPIGGBFSA-N
XLogP4.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 164640569) is (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@]12C=C[C@]3(O1)C(C(=O)NC1CCCCC1)N(C1CCCCCC1)C(=O)[C@@H]3C2C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is JXMRPVKWNQIMKU-CXPIGGBFSA-N. The full InChI is InChI=1S/C30H38FN3O4/c1-29-17-18-30(38-29)24(23(29)26(35)32-21-15-13-19(31)14-16-21)28(37)34(22-11-7-2-3-8-12-22)25(30)27(36)33-20-9-5-4-6-10-20/h13-18,20,22-25H,2-12H2,1H3,(H,32,35)(H,33,36)/t23?,24-,25?,29-,30+/m0/s1.
What are the key properties of (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 523.65 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 164640569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).