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

C24H22FN5O — CID 75214763

IUPAC4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2cn(Cc3ccc(-c4cccc(F)n4)cc3)cc2N2C1=NC1CCCC12
InChIInChI=1S/C24H22FN5O/c1-28-23(31)17-13-29(14-21(17)30-20-6-2-5-19(20)27-24(28)30)12-15-8-10-16(11-9-15)18-4-3-7-22(25)26-18/h3-4,7-11,13-14,19-20H,2,5-6,12H2,1H3
InChIKeyCDOYNFPJMIIYMY-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.92
Rot. Bonds3

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

4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 75214763) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[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]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID75214763
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2cn(Cc3ccc(-c4cccc(F)n4)cc3)cc2N2C1=NC1CCCC12
InChIInChI=1S/C24H22FN5O/c1-28-23(31)17-13-29(14-21(17)30-20-6-2-5-19(20)27-24(28)30)12-15-8-10-16(11-9-15)18-4-3-7-22(25)26-18/h3-4,7-11,13-14,19-20H,2,5-6,12H2,1H3
InChIKeyCDOYNFPJMIIYMY-UHFFFAOYSA-N
XLogP3.92
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[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]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 75214763) is 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[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]-8-methyl-1,4,8,10-tetrazatetracyclo[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]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2cn(Cc3ccc(-c4cccc(F)n4)cc3)cc2N2C1=NC1CCCC12.
What is the InChIKey of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is CDOYNFPJMIIYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-28-23(31)17-13-29(14-21(17)30-20-6-2-5-19(20)27-24(28)30)12-15-8-10-16(11-9-15)18-4-3-7-22(25)26-18/h3-4,7-11,13-14,19-20H,2,5-6,12H2,1H3.
What are the key properties of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 415.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 75214763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).