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

C28H32F2N8O3 — CID 90030047

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)N4c2cnn(C)c2)CC1
InChIInChI=1S/C28H32F2N8O3/c1-5-35-6-8-36(9-7-35)15-18-10-20-25-17(12-31-27(20)33-18)14-37(28(39)38(25)19-13-32-34(2)16-19)26-23(29)21(40-3)11-22(41-4)24(26)30/h10-13,16H,5-9,14-15H2,1-4H3,(H,31,33)
InChIKeyJSIQQSUWXVVASS-UHFFFAOYSA-N
MW566.61 g/mol
LogP4.01
Rot. Bonds7

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

11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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 90030047) has the molecular formula C28H32F2N8O3 and a molecular weight of 566.61 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID90030047
Molecular FormulaC28H32F2N8O3
Molecular Weight566.61 g/mol
Exact Mass566.26
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)N4c2cnn(C)c2)CC1
InChIInChI=1S/C28H32F2N8O3/c1-5-35-6-8-36(9-7-35)15-18-10-20-25-17(12-31-27(20)33-18)14-37(28(39)38(25)19-13-32-34(2)16-19)26-23(29)21(40-3)11-22(41-4)24(26)30/h10-13,16H,5-9,14-15H2,1-4H3,(H,31,33)
InChIKeyJSIQQSUWXVVASS-UHFFFAOYSA-N
XLogP4.01
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(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-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90030047) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)N4c2cnn(C)c2)CC1.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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 JSIQQSUWXVVASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O3/c1-5-35-6-8-36(9-7-35)15-18-10-20-25-17(12-31-27(20)33-18)14-37(28(39)38(25)19-13-32-34(2)16-19)26-23(29)21(40-3)11-22(41-4)24(26)30/h10-13,16H,5-9,14-15H2,1-4H3,(H,31,33).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-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 566.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(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 90030047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).