9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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

C35H37FN8O2 — CID 11296523

IUPAC9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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(C)C)CC4)c(F)c3)nc2n2c3ccccc3nc12
InChIInChI=1S/C35H37FN8O2/c1-22(2)42-16-14-41(15-17-42)18-19-46-30-13-12-25(20-27(30)36)38-34-37-21-26-32(40-34)43-29-11-6-5-10-28(29)39-35(43)44(33(26)45)31-23(3)8-7-9-24(31)4/h5-13,20-22H,14-19H2,1-4H3,(H,37,38,40)
InChIKeyKZFBWYBIKHMGDI-UHFFFAOYSA-N
MW620.73 g/mol
LogP5.49
Rot. Bonds8

About 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 11296523) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 CID11296523
Molecular FormulaC35H37FN8O2
Molecular Weight620.73 g/mol
Exact Mass620.30
IUPAC Name9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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(C)C)CC4)c(F)c3)nc2n2c3ccccc3nc12
InChIInChI=1S/C35H37FN8O2/c1-22(2)42-16-14-41(15-17-42)18-19-46-30-13-12-25(20-27(30)36)38-34-37-21-26-32(40-34)43-29-11-6-5-10-28(29)39-35(43)44(33(26)45)31-23(3)8-7-9-24(31)4/h5-13,20-22H,14-19H2,1-4H3,(H,37,38,40)
InChIKeyKZFBWYBIKHMGDI-UHFFFAOYSA-N
XLogP5.49
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 11296523) is 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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(C)C)CC4)c(F)c3)nc2n2c3ccccc3nc12.
What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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 KZFBWYBIKHMGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-22(2)42-16-14-41(15-17-42)18-19-46-30-13-12-25(20-27(30)36)38-34-37-21-26-32(40-34)43-29-11-6-5-10-28(29)39-35(43)44(33(26)45)31-23(3)8-7-9-24(31)4/h5-13,20-22H,14-19H2,1-4H3,(H,37,38,40).
What are the key properties of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 620.73 g/mol, XLogP of 5.49, 8 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-propan-2-ylpiperazin-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 11296523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).