9-(2-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 11375837

IUPAC9-(2-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(-c5ccccc5F)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H25FN8O/c1-35-14-16-36(17-15-35)20-12-10-19(11-13-20)32-28-31-18-21-26(34-28)37-25-9-5-3-7-23(25)33-29(37)38(27(21)39)24-8-4-2-6-22(24)30/h2-13,18H,14-17H2,1H3,(H,31,32,34)
InChIKeySXHIDOIEXBXPEQ-UHFFFAOYSA-N
MW520.57 g/mol
LogP4.22
Rot. Bonds4

About 9-(2-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-(2-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 11375837) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is 9-(2-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-(2-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 CID11375837
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name9-(2-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(-c5ccccc5F)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H25FN8O/c1-35-14-16-36(17-15-35)20-12-10-19(11-13-20)32-28-31-18-21-26(34-28)37-25-9-5-3-7-23(25)33-29(37)38(27(21)39)24-8-4-2-6-22(24)30/h2-13,18H,14-17H2,1H3,(H,31,32,34)
InChIKeySXHIDOIEXBXPEQ-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-(2-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-(2-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-(2-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 11375837) is 9-(2-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-(2-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-(2-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(-c5ccccc5F)c5nc6ccccc6n5c4n3)cc2)CC1.
What is the InChIKey of 9-(2-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 SXHIDOIEXBXPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-35-14-16-36(17-15-35)20-12-10-19(11-13-20)32-28-31-18-21-26(34-28)37-25-9-5-3-7-23(25)33-29(37)38(27(21)39)24-8-4-2-6-22(24)30/h2-13,18H,14-17H2,1H3,(H,31,32,34).
What are the key properties of 9-(2-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-(2-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-(2-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 11375837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).