7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

C20H17FN6O3 — CID 71269913

IUPAC7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)NOC(c1ccccc1)C2c1ncnn1CCO
InChIInChI=1S/C20H17FN6O3/c21-12-8-13-15-14(9-12)26-30-18(11-4-2-1-3-5-11)16(17(15)24-25-20(13)29)19-22-10-23-27(19)6-7-28/h1-5,8-10,16,18,26,28H,6-7H2,(H,25,29)
InChIKeyGKXJDHIPVPNRJG-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.88
Rot. Bonds4

About 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 71269913) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID71269913
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)NOC(c1ccccc1)C2c1ncnn1CCO
InChIInChI=1S/C20H17FN6O3/c21-12-8-13-15-14(9-12)26-30-18(11-4-2-1-3-5-11)16(17(15)24-25-20(13)29)19-22-10-23-27(19)6-7-28/h1-5,8-10,16,18,26,28H,6-7H2,(H,25,29)
InChIKeyGKXJDHIPVPNRJG-UHFFFAOYSA-N
XLogP1.88
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 71269913) is 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.
What is the SMILES notation for 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is O=c1[nH]nc2c3c(cc(F)cc13)NOC(c1ccccc1)C2c1ncnn1CCO.
What is the InChIKey of 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is GKXJDHIPVPNRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c21-12-8-13-15-14(9-12)26-30-18(11-4-2-1-3-5-11)16(17(15)24-25-20(13)29)19-22-10-23-27(19)6-7-28/h1-5,8-10,16,18,26,28H,6-7H2,(H,25,29).
What are the key properties of 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one has a molecular weight of 408.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-12-phenyl-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is sourced from PubChem (CID 71269913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).