11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H23FN2O2S — CID 78452436

IUPAC11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc(=O)n3c2C2CC(CN(C(=O)c4ccc(F)cc4)C2)C3)cc1
InChIInChI=1S/C25H23FN2O2S/c1-31-21-8-4-17(5-9-21)22-10-11-23(29)28-14-16-12-19(24(22)28)15-27(13-16)25(30)18-2-6-20(26)7-3-18/h2-11,16,19H,12-15H2,1H3
InChIKeyCJRIUVKBFBXIPM-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.64
Rot. Bonds3

About 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78452436) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78452436
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC Name11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc(=O)n3c2C2CC(CN(C(=O)c4ccc(F)cc4)C2)C3)cc1
InChIInChI=1S/C25H23FN2O2S/c1-31-21-8-4-17(5-9-21)22-10-11-23(29)28-14-16-12-19(24(22)28)15-27(13-16)25(30)18-2-6-20(26)7-3-18/h2-11,16,19H,12-15H2,1H3
InChIKeyCJRIUVKBFBXIPM-UHFFFAOYSA-N
XLogP4.64
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144213
(1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885206
(1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163069490
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093
(1S,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162818419
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885
(1R,9S)-3-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144101
(1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162810143
(1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424512
(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675107
4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
CID 162807610
(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144235

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78452436) is 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSc1ccc(-c2ccc(=O)n3c2C2CC(CN(C(=O)c4ccc(F)cc4)C2)C3)cc1.
What is the InChIKey of 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CJRIUVKBFBXIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-31-21-8-4-17(5-9-21)22-10-11-23(29)28-14-16-12-19(24(22)28)15-27(13-16)25(30)18-2-6-20(26)7-3-18/h2-11,16,19H,12-15H2,1H3.
What are the key properties of 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 434.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78452436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).