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

C21H18ClFN6O3 — CID 72947802

IUPAC11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(c3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C21H18ClFN6O3/c1-27-10-12(8-26-27)29-18-11(7-25-20-13(18)4-5-24-20)9-28(21(29)30)19-16(22)14(31-2)6-15(32-3)17(19)23/h4-8,10H,9H2,1-3H3,(H,24,25)
InChIKeyVZFYEJZEVUGEDX-UHFFFAOYSA-N
MW456.87 g/mol
LogP4.38
Rot. Bonds4

About 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[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)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72947802) has the molecular formula C21H18ClFN6O3 and a molecular weight of 456.87 g/mol. Its IUPAC name is 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[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)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72947802
Molecular FormulaC21H18ClFN6O3
Molecular Weight456.87 g/mol
Exact Mass456.11
IUPAC Name11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(c3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C21H18ClFN6O3/c1-27-10-12(8-26-27)29-18-11(7-25-20-13(18)4-5-24-20)9-28(21(29)30)19-16(22)14(31-2)6-15(32-3)17(19)23/h4-8,10H,9H2,1-3H3,(H,24,25)
InChIKeyVZFYEJZEVUGEDX-UHFFFAOYSA-N
XLogP4.38
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[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)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72947802) is 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[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)-5,7,11,13-tetrazatricyclo[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)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(c3cnn(C)c3)C2=O)c1F.
What is the InChIKey of 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is VZFYEJZEVUGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O3/c1-27-10-12(8-26-27)29-18-11(7-25-20-13(18)4-5-24-20)9-28(21(29)30)19-16(22)14(31-2)6-15(32-3)17(19)23/h4-8,10H,9H2,1-3H3,(H,24,25).
What are the key properties of 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[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)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 456.87 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72947802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).