11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C20H17ClFN7O3 — CID 90051205

IUPAC11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ncc4c3N(c3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C20H17ClFN7O3/c1-27-9-11(6-25-27)29-17-10(5-23-19-12(17)7-24-26-19)8-28(20(29)30)18-15(21)13(31-2)4-14(32-3)16(18)22/h4-7,9H,8H2,1-3H3,(H,23,24,26)
InChIKeyKFQYMAKLXCUEQI-UHFFFAOYSA-N
MW457.85 g/mol
LogP3.78
Rot. Bonds4

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

11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 90051205) has the molecular formula C20H17ClFN7O3 and a molecular weight of 457.85 g/mol. Its IUPAC name is 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID90051205
Molecular FormulaC20H17ClFN7O3
Molecular Weight457.85 g/mol
Exact Mass457.11
IUPAC Name11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ncc4c3N(c3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C20H17ClFN7O3/c1-27-9-11(6-25-27)29-17-10(5-23-19-12(17)7-24-26-19)8-28(20(29)30)18-15(21)13(31-2)4-14(32-3)16(18)22/h4-7,9H,8H2,1-3H3,(H,23,24,26)
InChIKeyKFQYMAKLXCUEQI-UHFFFAOYSA-N
XLogP3.78
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90051205) is 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ncc4c3N(c3cnn(C)c3)C2=O)c1F.
What is the InChIKey of 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is KFQYMAKLXCUEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN7O3/c1-27-9-11(6-25-27)29-17-10(5-23-19-12(17)7-24-26-19)8-28(20(29)30)18-15(21)13(31-2)4-14(32-3)16(18)22/h4-7,9H,8H2,1-3H3,(H,23,24,26).
What are the key properties of 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 457.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 90051205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).