7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one

C20H15F2N5O — CID 162080659

IUPAC7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
SMILESO=C1CN=C2c3c(cc(F)cc31)CNC(c1ccc(F)cc1)C2c1ncn[nH]1
InChIInChI=1S/C20H15F2N5O/c21-12-3-1-10(2-4-12)18-17(20-25-9-26-27-20)19-16-11(7-23-18)5-13(22)6-14(16)15(28)8-24-19/h1-6,9,17-18,23H,7-8H2,(H,25,26,27)
InChIKeyZCHJVXIJCBMUFE-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.70
Rot. Bonds2

About 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one

7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one (PubChem CID 162080659) has the molecular formula C20H15F2N5O and a molecular weight of 379.37 g/mol. Its IUPAC name is 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one.

Molecular Properties

Compound Name7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
PubChem CID162080659
Molecular FormulaC20H15F2N5O
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
SMILESO=C1CN=C2c3c(cc(F)cc31)CNC(c1ccc(F)cc1)C2c1ncn[nH]1
InChIInChI=1S/C20H15F2N5O/c21-12-3-1-10(2-4-12)18-17(20-25-9-26-27-20)19-16-11(7-23-18)5-13(22)6-14(16)15(28)8-24-19/h1-6,9,17-18,23H,7-8H2,(H,25,26,27)
InChIKeyZCHJVXIJCBMUFE-UHFFFAOYSA-N
XLogP2.70
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,10-diazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8,10-pentaen-4-one
CID 159312718
12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
CID 157407508
12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
CID 71270555
11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
CID 159716815
7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-1,2,4-triazol-3-yl)-2,10-diazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8,10-pentaen-4-one
CID 161243309
7-fluoro-12-(4-fluorophenyl)-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-11-oxa-2,10-diazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 159389801
12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511247
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide
CID 158919178
(2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
CID 161288208
7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one
CID 71270371
(3R,4R)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
CID 178185431
(3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
CID 178185442

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The IUPAC name of 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one (CID 162080659) is 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one.
What is the SMILES notation for 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The canonical SMILES for 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one is O=C1CN=C2c3c(cc(F)cc31)CNC(c1ccc(F)cc1)C2c1ncn[nH]1.
What is the InChIKey of 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The InChIKey is ZCHJVXIJCBMUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O/c21-12-3-1-10(2-4-12)18-17(20-25-9-26-27-20)19-16-11(7-23-18)5-13(22)6-14(16)15(28)8-24-19/h1-6,9,17-18,23H,7-8H2,(H,25,26,27).
What are the key properties of 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one has a molecular weight of 379.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one is sourced from PubChem (CID 162080659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).