5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C14H13FN4 — CID 145084662

IUPAC5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFc1cccc(-c2ncc3c(n2)NC2CCN3C2)c1
InChIInChI=1S/C14H13FN4/c15-10-3-1-2-9(6-10)13-16-7-12-14(18-13)17-11-4-5-19(12)8-11/h1-3,6-7,11H,4-5,8H2,(H,16,17,18)
InChIKeyDIQFFVPAIVQTHO-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.29
Rot. Bonds1

About 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 145084662) has the molecular formula C14H13FN4 and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID145084662
Molecular FormulaC14H13FN4
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Name5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFc1cccc(-c2ncc3c(n2)NC2CCN3C2)c1
InChIInChI=1S/C14H13FN4/c15-10-3-1-2-9(6-10)13-16-7-12-14(18-13)17-11-4-5-19(12)8-11/h1-3,6-7,11H,4-5,8H2,(H,16,17,18)
InChIKeyDIQFFVPAIVQTHO-UHFFFAOYSA-N
XLogP2.29
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359216
4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane
CID 145083963
4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359591
(2S,6S)-2,6-dimethyl-4-(1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine
CID 121359088
3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 159760485
2-(3-fluorophenyl)pyrimidine-5-carbonitrile
CID 45073377
1-[2-(4-fluorophenyl)-4-methylpyrimidin-5-yl]piperidin-4-amine
CID 117212294
1-[2-(3-fluorophenyl)-6-pyridin-3-ylpyrimidin-4-yl]piperidin-4-amine
CID 56767086
3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane
CID 117230829
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 159196045
3-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]
CID 97409710
4-ethyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 145083599

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 145084662) is 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Fc1cccc(-c2ncc3c(n2)NC2CCN3C2)c1.
What is the InChIKey of 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is DIQFFVPAIVQTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4/c15-10-3-1-2-9(6-10)13-16-7-12-14(18-13)17-11-4-5-19(12)8-11/h1-3,6-7,11H,4-5,8H2,(H,16,17,18).
What are the key properties of 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 256.28 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 145084662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).