1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone

C18H16FN3O — CID 23113577

IUPAC1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccncc23)C1c1cccc(F)c1
InChIInChI=1S/C18H16FN3O/c1-11(23)22-8-6-14-15-10-20-7-5-16(15)21-17(14)18(22)12-3-2-4-13(19)9-12/h2-5,7,9-10,18,21H,6,8H2,1H3
InChIKeyNPRJSIRJYLZANL-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.20
Rot. Bonds1

About 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone

1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone (PubChem CID 23113577) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone.

Molecular Properties

Compound Name1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
PubChem CID23113577
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccncc23)C1c1cccc(F)c1
InChIInChI=1S/C18H16FN3O/c1-11(23)22-8-6-14-15-10-20-7-5-16(15)21-17(14)18(22)12-3-2-4-13(19)9-12/h2-5,7,9-10,18,21H,6,8H2,1H3
InChIKeyNPRJSIRJYLZANL-UHFFFAOYSA-N
XLogP3.20
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
CID 66871810
1-[10-(3-fluorophenyl)-4-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
CID 67253494
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 59597096
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
[(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
CID 42383850
1-[7-fluoro-1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
CID 11638897
(1R)-N-(3-methylphenyl)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92734660
N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
CID 11690162
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
CID 92730547
tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 58403948

Frequently Asked Questions

What is the IUPAC name of 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone?
The IUPAC name of 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone (CID 23113577) is 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone.
What is the SMILES notation for 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone?
The canonical SMILES for 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone is CC(=O)N1CCc2c([nH]c3ccncc23)C1c1cccc(F)c1.
What is the InChIKey of 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone?
The InChIKey is NPRJSIRJYLZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-11(23)22-8-6-14-15-10-20-7-5-16(15)21-17(14)18(22)12-3-2-4-13(19)9-12/h2-5,7,9-10,18,21H,6,8H2,1H3.
What are the key properties of 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone?
1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone has a molecular weight of 309.34 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone is sourced from PubChem (CID 23113577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).