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

C23H19F2N5O — CID 161243309

IUPAC7-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
SMILESCCCn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N=CC1c1ccc(F)cc1
InChIInChI=1S/C23H19F2N5O/c1-2-7-30-23(28-12-29-30)21-17(13-3-5-14(24)6-4-13)10-26-18-9-15(25)8-16-19(31)11-27-22(21)20(16)18/h3-6,8-10,12,17,21H,2,7,11H2,1H3
InChIKeyVAHIWKIAQQNZRU-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.24
Rot. Bonds4

About 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

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 (PubChem CID 161243309) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID161243309
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name7-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
SMILESCCCn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N=CC1c1ccc(F)cc1
InChIInChI=1S/C23H19F2N5O/c1-2-7-30-23(28-12-29-30)21-17(13-3-5-14(24)6-4-13)10-26-18-9-15(25)8-16-19(31)11-27-22(21)20(16)18/h3-6,8-10,12,17,21H,2,7,11H2,1H3
InChIKeyVAHIWKIAQQNZRU-UHFFFAOYSA-N
XLogP4.24
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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
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
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
7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511270
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
12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene
CID 71270128
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511255
(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
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
4-[4-[4-[5-[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]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile
CID 161431452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N=CC1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is VAHIWKIAQQNZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c1-2-7-30-23(28-12-29-30)21-17(13-3-5-14(24)6-4-13)10-26-18-9-15(25)8-16-19(31)11-27-22(21)20(16)18/h3-6,8-10,12,17,21H,2,7,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 419.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161243309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).