3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C21H19FN4O3 — CID 58406324

IUPAC3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1ccc(C23Cn4cccc4C(=O)N2CCN3C(=O)c2cnoc2C)cc1F
InChIInChI=1S/C21H19FN4O3/c1-13-5-6-15(10-17(13)22)21-12-24-7-3-4-18(24)20(28)26(21)9-8-25(21)19(27)16-11-23-29-14(16)2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyGBWWCXDUDAYOKR-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.70
Rot. Bonds2

About 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 58406324) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID58406324
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1ccc(C23Cn4cccc4C(=O)N2CCN3C(=O)c2cnoc2C)cc1F
InChIInChI=1S/C21H19FN4O3/c1-13-5-6-15(10-17(13)22)21-12-24-7-3-4-18(24)20(28)26(21)9-8-25(21)19(27)16-11-23-29-14(16)2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyGBWWCXDUDAYOKR-UHFFFAOYSA-N
XLogP2.70
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 58406324) is 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1ccc(C23Cn4cccc4C(=O)N2CCN3C(=O)c2cnoc2C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is GBWWCXDUDAYOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-5-6-15(10-17(13)22)21-12-24-7-3-4-18(24)20(28)26(21)9-8-25(21)19(27)16-11-23-29-14(16)2/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 394.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-4-(5-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 58406324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).