4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide

C22H23FN6O — CID 145083452

IUPAC4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide
SMILESCc1cc(-c2nc3c(cc2F)N2CCC(C2)N3C)ccn1.O=CNc1cccnc1
InChIInChI=1S/C16H17FN4.C6H6N2O/c1-10-7-11(3-5-18-10)15-13(17)8-14-16(19-15)20(2)12-4-6-21(14)9-12;9-5-8-6-2-1-3-7-4-6/h3,5,7-8,12H,4,6,9H2,1-2H3;1-5H,(H,8,9)
InChIKeyPUGISZDLKAHSJA-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.27
Rot. Bonds3

About 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide

4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide (PubChem CID 145083452) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide.

Molecular Properties

Compound Name4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide
PubChem CID145083452
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide
SMILESCc1cc(-c2nc3c(cc2F)N2CCC(C2)N3C)ccn1.O=CNc1cccnc1
InChIInChI=1S/C16H17FN4.C6H6N2O/c1-10-7-11(3-5-18-10)15-13(17)8-14-16(19-15)20(2)12-4-6-21(14)9-12;9-5-8-6-2-1-3-7-4-6/h3,5,7-8,12H,4,6,9H2,1-2H3;1-5H,(H,8,9)
InChIKeyPUGISZDLKAHSJA-UHFFFAOYSA-N
XLogP3.27
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide with MolForge

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Related Compounds

4-fluoro-8-methyl-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145083658
8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide
CID 145087241
(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350466
N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 145087195
5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide
CID 145087239
(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107002
ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide
CID 145083593
(9S)-5-(2-methyl-4-pyridinyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969310
N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448
4-ethyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 145083599
(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350634
(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359593

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide?
The IUPAC name of 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide (CID 145083452) is 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide.
What is the SMILES notation for 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide?
The canonical SMILES for 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide is Cc1cc(-c2nc3c(cc2F)N2CCC(C2)N3C)ccn1.O=CNc1cccnc1.
What is the InChIKey of 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide?
The InChIKey is PUGISZDLKAHSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4.C6H6N2O/c1-10-7-11(3-5-18-10)15-13(17)8-14-16(19-15)20(2)12-4-6-21(14)9-12;9-5-8-6-2-1-3-7-4-6/h3,5,7-8,12H,4,6,9H2,1-2H3;1-5H,(H,8,9).
What are the key properties of 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide?
4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide has a molecular weight of 406.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide is sourced from PubChem (CID 145083452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).