(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H18FN3OS — CID 6568069

IUPAC(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(-c3ccc(F)cc3)cs2)C1
InChIInChI=1S/C20H18FN3OS/c21-16-6-4-14(5-7-16)17-12-26-20(22-17)23-9-13-8-15(11-23)18-2-1-3-19(25)24(18)10-13/h1-7,12-13,15H,8-11H2/t13-,15+/m0/s1
InChIKeyZMNLQGSBFCCZLK-DZGCQCFKSA-N
MW367.45 g/mol
LogP3.73
Rot. Bonds2

About (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6568069) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID6568069
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(-c3ccc(F)cc3)cs2)C1
InChIInChI=1S/C20H18FN3OS/c21-16-6-4-14(5-7-16)17-12-26-20(22-17)23-9-13-8-15(11-23)18-2-1-3-19(25)24(18)10-13/h1-7,12-13,15H,8-11H2/t13-,15+/m0/s1
InChIKeyZMNLQGSBFCCZLK-DZGCQCFKSA-N
XLogP3.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3804665
[2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
CID 45126792
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72892934
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide
CID 98201867
(1S,9S)-11-(4-pyridin-3-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 72879253
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101996
(1S,9R)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 1347102
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304879
[2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium
CID 163173568

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6568069) is (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(-c3ccc(F)cc3)cs2)C1.
What is the InChIKey of (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZMNLQGSBFCCZLK-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H18FN3OS/c21-16-6-4-14(5-7-16)17-12-26-20(22-17)23-9-13-8-15(11-23)18-2-1-3-19(25)24(18)10-13/h1-7,12-13,15H,8-11H2/t13-,15+/m0/s1.
What are the key properties of (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 367.45 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6568069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).