5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C19H14FN7O — CID 25252095

IUPAC5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)n[nH]1
InChIInChI=1S/C19H14FN7O/c1-10-16(12-3-5-13(20)6-4-12)17-21-9-14-15(27(17)25-10)7-8-26(18(14)28)19-22-11(2)23-24-19/h3-9H,1-2H3,(H,22,23,24)
InChIKeyPSFPJDRAJUJXLR-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.57
Rot. Bonds2

About 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25252095) has the molecular formula C19H14FN7O and a molecular weight of 375.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25252095
Molecular FormulaC19H14FN7O
Molecular Weight375.37 g/mol
Exact Mass375.12
IUPAC Name5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)n[nH]1
InChIInChI=1S/C19H14FN7O/c1-10-16(12-3-5-13(20)6-4-12)17-21-9-14-15(27(17)25-10)7-8-26(18(14)28)19-22-11(2)23-24-19/h3-9H,1-2H3,(H,22,23,24)
InChIKeyPSFPJDRAJUJXLR-UHFFFAOYSA-N
XLogP2.57
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25252095) is 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)n[nH]1.
What is the InChIKey of 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is PSFPJDRAJUJXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7O/c1-10-16(12-3-5-13(20)6-4-12)17-21-9-14-15(27(17)25-10)7-8-26(18(14)28)19-22-11(2)23-24-19/h3-9H,1-2H3,(H,22,23,24).
What are the key properties of 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 375.37 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25252095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).