9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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

C33H32FN7O2 — CID 11169154

IUPAC9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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(OCCN4CCCCC4)c(F)c3)nc2n2c3ccccc3nc12
InChIInChI=1S/C33H32FN7O2/c1-21-9-8-10-22(2)29(21)41-31(42)24-20-35-32(38-30(24)40-27-12-5-4-11-26(27)37-33(40)41)36-23-13-14-28(25(34)19-23)43-18-17-39-15-6-3-7-16-39/h4-5,8-14,19-20H,3,6-7,15-18H2,1-2H3,(H,35,36,38)
InChIKeyHSJGWNMFEMDNHZ-UHFFFAOYSA-N
MW577.66 g/mol
LogP5.95
Rot. Bonds7

About 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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 11169154) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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 CID11169154
Molecular FormulaC33H32FN7O2
Molecular Weight577.66 g/mol
Exact Mass577.26
IUPAC Name9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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(OCCN4CCCCC4)c(F)c3)nc2n2c3ccccc3nc12
InChIInChI=1S/C33H32FN7O2/c1-21-9-8-10-22(2)29(21)41-31(42)24-20-35-32(38-30(24)40-27-12-5-4-11-26(27)37-33(40)41)36-23-13-14-28(25(34)19-23)43-18-17-39-15-6-3-7-16-39/h4-5,8-14,19-20H,3,6-7,15-18H2,1-2H3,(H,35,36,38)
InChIKeyHSJGWNMFEMDNHZ-UHFFFAOYSA-N
XLogP5.95
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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 11169154) is 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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(OCCN4CCCCC4)c(F)c3)nc2n2c3ccccc3nc12.
What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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 HSJGWNMFEMDNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-21-9-8-10-22(2)29(21)41-31(42)24-20-35-32(38-30(24)40-27-12-5-4-11-26(27)37-33(40)41)36-23-13-14-28(25(34)19-23)43-18-17-39-15-6-3-7-16-39/h4-5,8-14,19-20H,3,6-7,15-18H2,1-2H3,(H,35,36,38).
What are the key properties of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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 577.66 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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 11169154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).