9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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

C29H25FN8O — CID 11226169

IUPAC9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(F)c5)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H25FN8O/c1-35-13-15-36(16-14-35)21-11-9-20(10-12-21)32-28-31-18-23-26(34-28)38-25-8-3-2-7-24(25)33-29(38)37(27(23)39)22-6-4-5-19(30)17-22/h2-12,17-18H,13-16H2,1H3,(H,31,32,34)
InChIKeyCPWUHAUUZSQRLN-UHFFFAOYSA-N
MW520.57 g/mol
LogP4.22
Rot. Bonds4

About 9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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 11226169) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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 CID11226169
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(F)c5)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H25FN8O/c1-35-13-15-36(16-14-35)21-11-9-20(10-12-21)32-28-31-18-23-26(34-28)38-25-8-3-2-7-24(25)33-29(38)37(27(23)39)22-6-4-5-19(30)17-22/h2-12,17-18H,13-16H2,1H3,(H,31,32,34)
InChIKeyCPWUHAUUZSQRLN-UHFFFAOYSA-N
XLogP4.22
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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 11226169) is 9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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 CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(F)c5)c5nc6ccccc6n5c4n3)cc2)CC1.
What is the InChIKey of 9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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 CPWUHAUUZSQRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-35-13-15-36(16-14-35)21-11-9-20(10-12-21)32-28-31-18-23-26(34-28)38-25-8-3-2-7-24(25)33-29(38)37(27(23)39)22-6-4-5-19(30)17-22/h2-12,17-18H,13-16H2,1H3,(H,31,32,34).
What are the key properties of 9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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 520.57 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)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 11226169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).