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

C22H19F2N5O3 — CID 159389801

IUPAC7-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
SMILESO=C1CN=C2c3c(cc(F)cc31)NOC(c1ccc(F)cc1)C2c1ncnn1CCCO
InChIInChI=1S/C22H19F2N5O3/c23-13-4-2-12(3-5-13)21-19(22-26-11-27-29(22)6-1-7-30)20-18-15(17(31)10-25-20)8-14(24)9-16(18)28-32-21/h2-5,8-9,11,19,21,28,30H,1,6-7,10H2
InChIKeyLLYUHRQITRVGDC-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.81
Rot. Bonds5

About 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

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 (PubChem CID 159389801) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID159389801
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name7-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
SMILESO=C1CN=C2c3c(cc(F)cc31)NOC(c1ccc(F)cc1)C2c1ncnn1CCCO
InChIInChI=1S/C22H19F2N5O3/c23-13-4-2-12(3-5-13)21-19(22-26-11-27-29(22)6-1-7-30)20-18-15(17(31)10-25-20)8-14(24)9-16(18)28-32-21/h2-5,8-9,11,19,21,28,30H,1,6-7,10H2
InChIKeyLLYUHRQITRVGDC-UHFFFAOYSA-N
XLogP2.81
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 71269892
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 71270173
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
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
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
2-fluoro-7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
CID 89414408
13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 71270366
7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
CID 71270300
7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511265
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN=C2c3c(cc(F)cc31)NOC(c1ccc(F)cc1)C2c1ncnn1CCCO.
What is the InChIKey of 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?
The InChIKey is LLYUHRQITRVGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c23-13-4-2-12(3-5-13)21-19(22-26-11-27-29(22)6-1-7-30)20-18-15(17(31)10-25-20)8-14(24)9-16(18)28-32-21/h2-5,8-9,11,19,21,28,30H,1,6-7,10H2.
What are the key properties of 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?
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 has a molecular weight of 439.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159389801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).