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

C26H32F2N6O3 — CID 72946971

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(4-ethylpiperazin-1-yl)ethyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCN(CCc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIInChI=1S/C26H32F2N6O3/c1-5-32-8-10-33(11-9-32)7-6-17-12-18-23-16(14-29-25(18)30-17)15-34(26(35)31(23)2)24-21(27)19(36-3)13-20(37-4)22(24)28/h12-14H,5-11,15H2,1-4H3,(H,29,30)
InChIKeyNZVRHBZPZQDHJU-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.61
Rot. Bonds7

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(4-ethylpiperazin-1-yl)ethyl]-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-[2-(4-ethylpiperazin-1-yl)ethyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72946971) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(4-ethylpiperazin-1-yl)ethyl]-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-[2-(4-ethylpiperazin-1-yl)ethyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72946971
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(4-ethylpiperazin-1-yl)ethyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCN(CCc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIInChI=1S/C26H32F2N6O3/c1-5-32-8-10-33(11-9-32)7-6-17-12-18-23-16(14-29-25(18)30-17)15-34(26(35)31(23)2)24-21(27)19(36-3)13-20(37-4)22(24)28/h12-14H,5-11,15H2,1-4H3,(H,29,30)
InChIKeyNZVRHBZPZQDHJU-UHFFFAOYSA-N
XLogP3.61
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(4-ethylpiperazin-1-yl)ethyl]-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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1,6-Naphthyridine 17
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US10131667, Example 33
CID 72946003
US10131667, Example 36
CID 72946190
1,6-Naphthyridine 16
CID 5330126
1,6-Naphthyridine 25
CID 5330135
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 164621178
N4-quinolin-3-yl-N2-(3,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 10109869
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-7H-purin-8(9H)-one
CID 16036826
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711
[4-(1H-Pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-2-yl]-(3,4,5-trimethoxy-phenyl)-amine
CID 24860829

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(4-ethylpiperazin-1-yl)ethyl]-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-[2-(4-ethylpiperazin-1-yl)ethyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72946971) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(4-ethylpiperazin-1-yl)ethyl]-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-[2-(4-ethylpiperazin-1-yl)ethyl]-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-[2-(4-ethylpiperazin-1-yl)ethyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1CCN(CCc2cc3c4c(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-[2-(4-ethylpiperazin-1-yl)ethyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is NZVRHBZPZQDHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-5-32-8-10-33(11-9-32)7-6-17-12-18-23-16(14-29-25(18)30-17)15-34(26(35)31(23)2)24-21(27)19(36-3)13-20(37-4)22(24)28/h12-14H,5-11,15H2,1-4H3,(H,29,30).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(4-ethylpiperazin-1-yl)ethyl]-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-[2-(4-ethylpiperazin-1-yl)ethyl]-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 514.58 g/mol, XLogP of 3.61, 7 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-[2-(4-ethylpiperazin-1-yl)ethyl]-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 72946971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).