7-fluoro-13-[2-(3-hydroxypropyl)-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

C21H19FN6O3 — CID 71270041

IUPAC7-fluoro-13-[2-(3-hydroxypropyl)-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)C2c1ncnn1CCCO
InChIInChI=1S/C21H19FN6O3/c22-13-9-14-16-15(10-13)27-31-19(12-5-2-1-3-6-12)17(18(16)25-26-21(14)30)20-23-11-24-28(20)7-4-8-29/h1-3,5-6,9-11,17,19,27,29H,4,7-8H2,(H,26,30)
InChIKeyWMENZGOVGXEKBC-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.27
Rot. Bonds5

About 7-fluoro-13-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 71270041) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 7-fluoro-13-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 CID71270041
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name7-fluoro-13-[2-(3-hydroxypropyl)-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)C2c1ncnn1CCCO
InChIInChI=1S/C21H19FN6O3/c22-13-9-14-16-15(10-13)27-31-19(12-5-2-1-3-6-12)17(18(16)25-26-21(14)30)20-23-11-24-28(20)7-4-8-29/h1-3,5-6,9-11,17,19,27,29H,4,7-8H2,(H,26,30)
InChIKeyWMENZGOVGXEKBC-UHFFFAOYSA-N
XLogP2.27
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-13-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 71270041) is 7-fluoro-13-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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)C2c1ncnn1CCCO.
What is the InChIKey of 7-fluoro-13-[2-(3-hydroxypropyl)-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 WMENZGOVGXEKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c22-13-9-14-16-15(10-13)27-31-19(12-5-2-1-3-6-12)17(18(16)25-26-21(14)30)20-23-11-24-28(20)7-4-8-29/h1-3,5-6,9-11,17,19,27,29H,4,7-8H2,(H,26,30).
What are the key properties of 7-fluoro-13-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 422.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-13-[2-(3-hydroxypropyl)-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 71270041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).