4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C17H17FN4O2 — CID 22415294

IUPAC4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C)CC4)c(F)c1
InChIInChI=1S/C17H17FN4O2/c1-21-6-5-14-12(8-21)16-19-15(9-22(16)17(23)20-14)11-4-3-10(24-2)7-13(11)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,23)
InChIKeyPRMAZDDLWMMDMG-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.83
Rot. Bonds2

About 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 22415294) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID22415294
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C)CC4)c(F)c1
InChIInChI=1S/C17H17FN4O2/c1-21-6-5-14-12(8-21)16-19-15(9-22(16)17(23)20-14)11-4-3-10(24-2)7-13(11)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,23)
InChIKeyPRMAZDDLWMMDMG-UHFFFAOYSA-N
XLogP1.83
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one with MolForge

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Related Compounds

4-(4-methoxyphenyl)-1H-imidazole
CID 3792851
5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine
CID 1132944
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-imidazole
CID 6539900
1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole
CID 45103811
2-(4-(4-(Trifluoromethoxy)phenyl)-1H-imidazol-2-yl)propan-2-amine
CID 65459349
2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-5,6,7,8-tetrahydro-imidazo[1,2-a]pyridine
CID 9840856
12-Benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11761265
2-(3-Fluoro-4-methoxyphenyl)-8-methylimidazo[1,2-a]pyridine
CID 832352
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
1-Benzyl-4-(4-methoxyphenyl)-1h-imidazole
CID 6539910
4-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-imidazole
CID 6539911

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 22415294) is 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is COc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C)CC4)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is PRMAZDDLWMMDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-21-6-5-14-12(8-21)16-19-15(9-22(16)17(23)20-14)11-4-3-10(24-2)7-13(11)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,23).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 328.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 22415294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).