11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C17H15F2N5O3 — CID 86705637

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(C)C2=O)c1F
InChIInChI=1S/C17H15F2N5O3/c1-23-14-8(5-20-16-9(14)6-21-22-16)7-24(17(23)25)15-12(18)10(26-2)4-11(27-3)13(15)19/h4-6H,7H2,1-3H3,(H,20,21,22)
InChIKeyNAXMPDJKRUSHCA-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.83
Rot. Bonds3

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705637) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705637
Molecular FormulaC17H15F2N5O3
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(C)C2=O)c1F
InChIInChI=1S/C17H15F2N5O3/c1-23-14-8(5-20-16-9(14)6-21-22-16)7-24(17(23)25)15-12(18)10(26-2)4-11(27-3)13(15)19/h4-6H,7H2,1-3H3,(H,20,21,22)
InChIKeyNAXMPDJKRUSHCA-UHFFFAOYSA-N
XLogP2.83
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705637) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(C)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is NAXMPDJKRUSHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O3/c1-23-14-8(5-20-16-9(14)6-21-22-16)7-24(17(23)25)15-12(18)10(26-2)4-11(27-3)13(15)19/h4-6H,7H2,1-3H3,(H,20,21,22).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 375.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).