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

C20H13F2N5O — CID 159312718

IUPAC7-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
SMILESO=C1CN=C2c3c(cc(F)cc31)N=CC(c1ccc(F)cc1)C2c1ncn[nH]1
InChIInChI=1S/C20H13F2N5O/c21-11-3-1-10(2-4-11)14-7-23-15-6-12(22)5-13-16(28)8-24-19(17(13)15)18(14)20-25-9-26-27-20/h1-7,9,14,18H,8H2,(H,25,26,27)
InChIKeyLCTDTFHQKLUQBD-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.35
Rot. Bonds2

About 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

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 (PubChem CID 159312718) has the molecular formula C20H13F2N5O and a molecular weight of 377.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID159312718
Molecular FormulaC20H13F2N5O
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name7-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
SMILESO=C1CN=C2c3c(cc(F)cc31)N=CC(c1ccc(F)cc1)C2c1ncn[nH]1
InChIInChI=1S/C20H13F2N5O/c21-11-3-1-10(2-4-11)14-7-23-15-6-12(22)5-13-16(28)8-24-19(17(13)15)18(14)20-25-9-26-27-20/h1-7,9,14,18H,8H2,(H,25,26,27)
InChIKeyLCTDTFHQKLUQBD-UHFFFAOYSA-N
XLogP3.35
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-(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-(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
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
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 164970884
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN=C2c3c(cc(F)cc31)N=CC(c1ccc(F)cc1)C2c1ncn[nH]1.
What is the InChIKey of 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,10-diazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8,10-pentaen-4-one?
The InChIKey is LCTDTFHQKLUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O/c21-11-3-1-10(2-4-11)14-7-23-15-6-12(22)5-13-16(28)8-24-19(17(13)15)18(14)20-25-9-26-27-20/h1-7,9,14,18H,8H2,(H,25,26,27).
What are the key properties of 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,10-diazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8,10-pentaen-4-one?
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 has a molecular weight of 377.35 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 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)-2,10-diazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8,10-pentaen-4-one is sourced from PubChem (CID 159312718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).