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

C18H12F2N6O2 — CID 71269973

IUPAC7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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(c1ccc(F)cc1)C2c1ncn[nH]1
InChIInChI=1S/C18H12F2N6O2/c19-9-3-1-8(2-4-9)16-14(17-21-7-22-24-17)15-13-11(18(27)25-23-15)5-10(20)6-12(13)26-28-16/h1-7,14,16,26H,(H,25,27)(H,21,22,24)
InChIKeyXWSOKLPHXZGNRU-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.55
Rot. Bonds2

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

7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 71269973) has the molecular formula C18H12F2N6O2 and a molecular weight of 382.33 g/mol. Its IUPAC name is 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID71269973
Molecular FormulaC18H12F2N6O2
Molecular Weight382.33 g/mol
Exact Mass382.10
IUPAC Name7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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(c1ccc(F)cc1)C2c1ncn[nH]1
InChIInChI=1S/C18H12F2N6O2/c19-9-3-1-8(2-4-9)16-14(17-21-7-22-24-17)15-13-11(18(27)25-23-15)5-10(20)6-12(13)26-28-16/h1-7,14,16,26H,(H,25,27)(H,21,22,24)
InChIKeyXWSOKLPHXZGNRU-UHFFFAOYSA-N
XLogP2.55
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 71269973) is 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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(c1ccc(F)cc1)C2c1ncn[nH]1.
What is the InChIKey of 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is XWSOKLPHXZGNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N6O2/c19-9-3-1-8(2-4-9)16-14(17-21-7-22-24-17)15-13-11(18(27)25-23-15)5-10(20)6-12(13)26-28-16/h1-7,14,16,26H,(H,25,27)(H,21,22,24).
What are the key properties of 7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
7-fluoro-12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-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 382.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 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)-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 71269973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).