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

C29H21F5N8O — CID 11238696

IUPAC4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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(-c5c(F)c(F)c(F)c(F)c5F)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H21F5N8O/c1-39-10-12-40(13-11-39)16-8-6-15(7-9-16)36-28-35-14-17-26(38-28)41-19-5-3-2-4-18(19)37-29(41)42(27(17)43)25-23(33)21(31)20(30)22(32)24(25)34/h2-9,14H,10-13H2,1H3,(H,35,36,38)
InChIKeyBHZBHRORVGBRHE-UHFFFAOYSA-N
MW592.53 g/mol
LogP4.77
Rot. Bonds4

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

4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 11238696) has the molecular formula C29H21F5N8O and a molecular weight of 592.53 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 Name4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 CID11238696
Molecular FormulaC29H21F5N8O
Molecular Weight592.53 g/mol
Exact Mass592.18
IUPAC Name4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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(-c5c(F)c(F)c(F)c(F)c5F)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H21F5N8O/c1-39-10-12-40(13-11-39)16-8-6-15(7-9-16)36-28-35-14-17-26(38-28)41-19-5-3-2-4-18(19)37-29(41)42(27(17)43)25-23(33)21(31)20(30)22(32)24(25)34/h2-9,14H,10-13H2,1H3,(H,35,36,38)
InChIKeyBHZBHRORVGBRHE-UHFFFAOYSA-N
XLogP4.77
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 11238696) is 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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(-c5c(F)c(F)c(F)c(F)c5F)c5nc6ccccc6n5c4n3)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 BHZBHRORVGBRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N8O/c1-39-10-12-40(13-11-39)16-8-6-15(7-9-16)36-28-35-14-17-26(38-28)41-19-5-3-2-4-18(19)37-29(41)42(27(17)43)25-23(33)21(31)20(30)22(32)24(25)34/h2-9,14H,10-13H2,1H3,(H,35,36,38).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 592.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-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 11238696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).