9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

C33H33FN8O2 — CID 11376799

IUPAC9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)nc2n2c3ccccc3nc12
InChIInChI=1S/C33H33FN8O2/c1-21-7-6-8-22(2)29(21)42-31(43)24-20-35-32(38-30(24)41-27-10-5-4-9-26(27)37-33(41)42)36-23-11-12-28(25(34)19-23)44-18-17-40-15-13-39(3)14-16-40/h4-12,19-20H,13-18H2,1-3H3,(H,35,36,38)
InChIKeyATAXRSLEVBMIFF-UHFFFAOYSA-N
MW592.68 g/mol
LogP4.71
Rot. Bonds7

About 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (PubChem CID 11376799) has the molecular formula C33H33FN8O2 and a molecular weight of 592.68 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
PubChem CID11376799
Molecular FormulaC33H33FN8O2
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC Name9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)nc2n2c3ccccc3nc12
InChIInChI=1S/C33H33FN8O2/c1-21-7-6-8-22(2)29(21)42-31(43)24-20-35-32(38-30(24)41-27-10-5-4-9-26(27)37-33(41)42)36-23-11-12-28(25(34)19-23)44-18-17-40-15-13-39(3)14-16-40/h4-12,19-20H,13-18H2,1-3H3,(H,35,36,38)
InChIKeyATAXRSLEVBMIFF-UHFFFAOYSA-N
XLogP4.71
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (CID 11376799) is 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The canonical SMILES for 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)nc2n2c3ccccc3nc12.
What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The InChIKey is ATAXRSLEVBMIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2/c1-21-7-6-8-22(2)29(21)42-31(43)24-20-35-32(38-30(24)41-27-10-5-4-9-26(27)37-33(41)42)36-23-11-12-28(25(34)19-23)44-18-17-40-15-13-39(3)14-16-40/h4-12,19-20H,13-18H2,1-3H3,(H,35,36,38).
What are the key properties of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one has a molecular weight of 592.68 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is sourced from PubChem (CID 11376799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).