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

C24H28F2N6O3 — CID 72945049

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(4-methylpiperazin-1-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(CN5CCN(C)CC5)cc4c3N(C)C2=O)c1F
InChIInChI=1S/C24H28F2N6O3/c1-29-5-7-31(8-6-29)13-15-9-16-21-14(11-27-23(16)28-15)12-32(24(33)30(21)2)22-19(25)17(34-3)10-18(35-4)20(22)26/h9-11H,5-8,12-13H2,1-4H3,(H,27,28)
InChIKeyZGIJJRLIJNBRFO-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.18
Rot. Bonds5

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72945049) has the molecular formula C24H28F2N6O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72945049
Molecular FormulaC24H28F2N6O3
Molecular Weight486.52 g/mol
Exact Mass486.22
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(4-methylpiperazin-1-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(CN5CCN(C)CC5)cc4c3N(C)C2=O)c1F
InChIInChI=1S/C24H28F2N6O3/c1-29-5-7-31(8-6-29)13-15-9-16-21-14(11-27-23(16)28-15)12-32(24(33)30(21)2)22-19(25)17(34-3)10-18(35-4)20(22)26/h9-11H,5-8,12-13H2,1-4H3,(H,27,28)
InChIKeyZGIJJRLIJNBRFO-UHFFFAOYSA-N
XLogP3.18
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72945049) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-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(CN5CCN(C)CC5)cc4c3N(C)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is ZGIJJRLIJNBRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O3/c1-29-5-7-31(8-6-29)13-15-9-16-21-14(11-27-23(16)28-15)12-32(24(33)30(21)2)22-19(25)17(34-3)10-18(35-4)20(22)26/h9-11H,5-8,12-13H2,1-4H3,(H,27,28).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-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 486.52 g/mol, XLogP of 3.18, 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-[(4-methylpiperazin-1-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 72945049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).