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

C25H30F2N6O3 — CID 72947182

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIInChI=1S/C25H30F2N6O3/c1-5-31-6-8-32(9-7-31)14-16-10-17-22-15(12-28-24(17)29-16)13-33(25(34)30(22)2)23-20(26)18(35-3)11-19(36-4)21(23)27/h10-12H,5-9,13-14H2,1-4H3,(H,28,29)
InChIKeySRZAANLPOLQXJY-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.57
Rot. Bonds6

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72947182) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72947182
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIInChI=1S/C25H30F2N6O3/c1-5-31-6-8-32(9-7-31)14-16-10-17-22-15(12-28-24(17)29-16)13-33(25(34)30(22)2)23-20(26)18(35-3)11-19(36-4)21(23)27/h10-12H,5-9,13-14H2,1-4H3,(H,28,29)
InChIKeySRZAANLPOLQXJY-UHFFFAOYSA-N
XLogP3.57
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72947182) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is SRZAANLPOLQXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-5-31-6-8-32(9-7-31)14-16-10-17-22-15(12-28-24(17)29-16)13-33(25(34)30(22)2)23-20(26)18(35-3)11-19(36-4)21(23)27/h10-12H,5-9,13-14H2,1-4H3,(H,28,29).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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 500.55 g/mol, XLogP of 3.57, 6 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)-4-[(4-ethylpiperazin-1-yl)methyl]-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 72947182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).