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

C27H34F2N6O3 — CID 72947178

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[3-(4-ethylpiperazin-1-yl)propyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCN(CCCc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIInChI=1S/C27H34F2N6O3/c1-5-33-9-11-34(12-10-33)8-6-7-18-13-19-24-17(15-30-26(19)31-18)16-35(27(36)32(24)2)25-22(28)20(37-3)14-21(38-4)23(25)29/h13-15H,5-12,16H2,1-4H3,(H,30,31)
InChIKeyOHJZNAHAQVRGQU-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.00
Rot. Bonds8

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[3-(4-ethylpiperazin-1-yl)propyl]-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-(4-ethylpiperazin-1-yl)propyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72947178) has the molecular formula C27H34F2N6O3 and a molecular weight of 528.60 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[3-(4-ethylpiperazin-1-yl)propyl]-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-(4-ethylpiperazin-1-yl)propyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72947178
Molecular FormulaC27H34F2N6O3
Molecular Weight528.60 g/mol
Exact Mass528.27
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[3-(4-ethylpiperazin-1-yl)propyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCN(CCCc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIInChI=1S/C27H34F2N6O3/c1-5-33-9-11-34(12-10-33)8-6-7-18-13-19-24-17(15-30-26(19)31-18)16-35(27(36)32(24)2)25-22(28)20(37-3)14-21(38-4)23(25)29/h13-15H,5-12,16H2,1-4H3,(H,30,31)
InChIKeyOHJZNAHAQVRGQU-UHFFFAOYSA-N
XLogP4.00
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[3-(4-ethylpiperazin-1-yl)propyl]-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 20
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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-[3-(4-ethylpiperazin-1-yl)propyl]-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-(4-ethylpiperazin-1-yl)propyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72947178) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[3-(4-ethylpiperazin-1-yl)propyl]-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-(4-ethylpiperazin-1-yl)propyl]-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-(4-ethylpiperazin-1-yl)propyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1CCN(CCCc2cc3c4c(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-[3-(4-ethylpiperazin-1-yl)propyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is OHJZNAHAQVRGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O3/c1-5-33-9-11-34(12-10-33)8-6-7-18-13-19-24-17(15-30-26(19)31-18)16-35(27(36)32(24)2)25-22(28)20(37-3)14-21(38-4)23(25)29/h13-15H,5-12,16H2,1-4H3,(H,30,31).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[3-(4-ethylpiperazin-1-yl)propyl]-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-(4-ethylpiperazin-1-yl)propyl]-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 528.60 g/mol, XLogP of 4.00, 8 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-[3-(4-ethylpiperazin-1-yl)propyl]-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 72947178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).