11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C14H8F2N6O — CID 56738061

IUPAC11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccc3n2n1
InChIInChI=1S/C14H8F2N6O/c1-7-17-14-19-18-12-11(22(14)20-7)4-5-21(13(12)23)8-2-3-9(15)10(16)6-8/h2-6H,1H3
InChIKeyRIHVRVNUZQRHQU-UHFFFAOYSA-N
MW314.26 g/mol
LogP1.41
Rot. Bonds1

About 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56738061) has the molecular formula C14H8F2N6O and a molecular weight of 314.26 g/mol. Its IUPAC name is 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56738061
Molecular FormulaC14H8F2N6O
Molecular Weight314.26 g/mol
Exact Mass314.07
IUPAC Name11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccc3n2n1
InChIInChI=1S/C14H8F2N6O/c1-7-17-14-19-18-12-11(22(14)20-7)4-5-21(13(12)23)8-2-3-9(15)10(16)6-8/h2-6H,1H3
InChIKeyRIHVRVNUZQRHQU-UHFFFAOYSA-N
XLogP1.41
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[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 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56738061) is 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccc3n2n1.
What is the InChIKey of 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is RIHVRVNUZQRHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N6O/c1-7-17-14-19-18-12-11(22(14)20-7)4-5-21(13(12)23)8-2-3-9(15)10(16)6-8/h2-6H,1H3.
What are the key properties of 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 314.26 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-difluorophenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 56738061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).