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

C25H23FN2O2S — CID 11885206

IUPAC(1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H23FN2O2S/c1-31-21-8-4-17(5-9-21)22-10-11-23-19-12-16(14-28(23)25(22)30)13-27(15-19)24(29)18-2-6-20(26)7-3-18/h2-11,16,19H,12-15H2,1H3/t16-,19+/m0/s1
InChIKeyDEDRAUKZVVHBDM-QFBILLFUSA-N
MW434.54 g/mol
LogP4.64
Rot. Bonds3

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

(1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11885206) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11885206
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC Name(1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H23FN2O2S/c1-31-21-8-4-17(5-9-21)22-10-11-23-19-12-16(14-28(23)25(22)30)13-27(15-19)24(29)18-2-6-20(26)7-3-18/h2-11,16,19H,12-15H2,1H3/t16-,19+/m0/s1
InChIKeyDEDRAUKZVVHBDM-QFBILLFUSA-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

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

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Related Compounds

11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452436
11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133763
(1R,9R)-11-(furan-2-carbonyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807065
2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
CID 11885215
(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162920663
(1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162812718
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
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144213
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)-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
11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452287
5-naphthalen-2-yl-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133765

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11885206) is (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DEDRAUKZVVHBDM-QFBILLFUSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-31-21-8-4-17(5-9-21)22-10-11-23-19-12-16(14-28(23)25(22)30)13-27(15-19)24(29)18-2-6-20(26)7-3-18/h2-11,16,19H,12-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(4-fluorobenzoyl)-5-(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 (1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11885206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).