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

C23H22F2N4O4 — CID 86705622

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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(C5=CCOCC5)cc4c3N(C)C2=O)c1F
InChIInChI=1S/C23H22F2N4O4/c1-28-20-13(10-26-22-14(20)8-15(27-22)12-4-6-33-7-5-12)11-29(23(28)30)21-18(24)16(31-2)9-17(32-3)19(21)25/h4,8-10H,5-7,11H2,1-3H3,(H,26,27)
InChIKeyRMWYLZNERQHZHL-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.24
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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)-4-(3,6-dihydro-2H-pyran-4-yl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705622) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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)-4-(3,6-dihydro-2H-pyran-4-yl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705622
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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(C5=CCOCC5)cc4c3N(C)C2=O)c1F
InChIInChI=1S/C23H22F2N4O4/c1-28-20-13(10-26-22-14(20)8-15(27-22)12-4-6-33-7-5-12)11-29(23(28)30)21-18(24)16(31-2)9-17(32-3)19(21)25/h4,8-10H,5-7,11H2,1-3H3,(H,26,27)
InChIKeyRMWYLZNERQHZHL-UHFFFAOYSA-N
XLogP4.24
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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)-4-(3,6-dihydro-2H-pyran-4-yl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705622) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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(C5=CCOCC5)cc4c3N(C)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3,6-dihydro-2H-pyran-4-yl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is RMWYLZNERQHZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-28-20-13(10-26-22-14(20)8-15(27-22)12-4-6-33-7-5-12)11-29(23(28)30)21-18(24)16(31-2)9-17(32-3)19(21)25/h4,8-10H,5-7,11H2,1-3H3,(H,26,27).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3,6-dihydro-2H-pyran-4-yl)-13-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)-4-(3,6-dihydro-2H-pyran-4-yl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 456.45 g/mol, XLogP of 4.24, 4 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)-4-(3,6-dihydro-2H-pyran-4-yl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).