(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H27FN2O2 — CID 162920663

IUPAC(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(F)cc1)N1C[C@H]2C[C@H](C1)c1ccc(C3CCCCC3)c(=O)n1C2
InChIInChI=1S/C24H27FN2O2/c25-20-8-6-18(7-9-20)23(28)26-13-16-12-19(15-26)22-11-10-21(24(29)27(22)14-16)17-4-2-1-3-5-17/h6-11,16-17,19H,1-5,12-15H2/t16-,19-/m1/s1
InChIKeyYVBKOICSMMWLJI-VQIMIIECSA-N
MW394.49 g/mol
LogP4.29
Rot. Bonds2

About (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162920663) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162920663
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(F)cc1)N1C[C@H]2C[C@H](C1)c1ccc(C3CCCCC3)c(=O)n1C2
InChIInChI=1S/C24H27FN2O2/c25-20-8-6-18(7-9-20)23(28)26-13-16-12-19(15-26)22-11-10-21(24(29)27(22)14-16)17-4-2-1-3-5-17/h6-11,16-17,19H,1-5,12-15H2/t16-,19-/m1/s1
InChIKeyYVBKOICSMMWLJI-VQIMIIECSA-N
XLogP4.29
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 78455323
(1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885206
2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 11887512
11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133763
(1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11911749
1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea
CID 162877779
3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
CID 7142750
N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide
CID 73135154
(1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162812434
(1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7164733
(1R,9S)-5-cyclohexyl-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9420449
N-[(1R,9R)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-fluorobenzamide
CID 162808557

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162920663) is (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(F)cc1)N1C[C@H]2C[C@H](C1)c1ccc(C3CCCCC3)c(=O)n1C2.
What is the InChIKey of (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YVBKOICSMMWLJI-VQIMIIECSA-N. The full InChI is InChI=1S/C24H27FN2O2/c25-20-8-6-18(7-9-20)23(28)26-13-16-12-19(15-26)22-11-10-21(24(29)27(22)14-16)17-4-2-1-3-5-17/h6-11,16-17,19H,1-5,12-15H2/t16-,19-/m1/s1.
What are the key properties of (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 394.49 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162920663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).