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

C23H22F2N6O3 — CID 86705702

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(Cc5cnn(C)c5)cc4c3N(C)C2=O)c1F
InChIInChI=1S/C23H22F2N6O3/c1-29-10-12(8-27-29)5-14-6-15-20-13(9-26-22(15)28-14)11-31(23(32)30(20)2)21-18(24)16(33-3)7-17(34-4)19(21)25/h6-10H,5,11H2,1-4H3,(H,26,28)
InChIKeyAVCSIHIVNVXULQ-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.76
Rot. Bonds5

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

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705702) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[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-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705702
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(Cc5cnn(C)c5)cc4c3N(C)C2=O)c1F
InChIInChI=1S/C23H22F2N6O3/c1-29-10-12(8-27-29)5-14-6-15-20-13(9-26-22(15)28-14)11-31(23(32)30(20)2)21-18(24)16(33-3)7-17(34-4)19(21)25/h6-10H,5,11H2,1-4H3,(H,26,28)
InChIKeyAVCSIHIVNVXULQ-UHFFFAOYSA-N
XLogP3.76
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[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-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[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-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705702) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-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-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[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-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(Cc5cnn(C)c5)cc4c3N(C)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is AVCSIHIVNVXULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-29-10-12(8-27-29)5-14-6-15-20-13(9-26-22(15)28-14)11-31(23(32)30(20)2)21-18(24)16(33-3)7-17(34-4)19(21)25/h6-10H,5,11H2,1-4H3,(H,26,28).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 468.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(1-methylpyrazol-4-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).