4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C29H26FN7O2 — CID 74834460

IUPAC4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccc(O)cc2)N2C1=NC1CCCC12
InChIInChI=1S/C29H26FN7O2/c1-35-28(39)25-26(31-19-12-14-20(38)15-13-19)36(34-27(25)37-23-6-2-5-22(23)33-29(35)37)16-17-8-10-18(11-9-17)21-4-3-7-24(30)32-21/h3-4,7-15,22-23,31,38H,2,5-6,16H2,1H3
InChIKeyTUGGRUJWDXJIPM-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.76
Rot. Bonds5

About 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 74834460) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID74834460
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccc(O)cc2)N2C1=NC1CCCC12
InChIInChI=1S/C29H26FN7O2/c1-35-28(39)25-26(31-19-12-14-20(38)15-13-19)36(34-27(25)37-23-6-2-5-22(23)33-29(35)37)16-17-8-10-18(11-9-17)21-4-3-7-24(30)32-21/h3-4,7-15,22-23,31,38H,2,5-6,16H2,1H3
InChIKeyTUGGRUJWDXJIPM-UHFFFAOYSA-N
XLogP4.76
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 74834460) is 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccc(O)cc2)N2C1=NC1CCCC12.
What is the InChIKey of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is TUGGRUJWDXJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-35-28(39)25-26(31-19-12-14-20(38)15-13-19)36(34-27(25)37-23-6-2-5-22(23)33-29(35)37)16-17-8-10-18(11-9-17)21-4-3-7-24(30)32-21/h3-4,7-15,22-23,31,38H,2,5-6,16H2,1H3.
What are the key properties of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 523.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 74834460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).