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

C21H19FN4O4 — CID 53372766

IUPAC11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCOc1ccc(C23Cn4cc(F)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1
InChIInChI=1S/C21H19FN4O4/c1-13-17(11-30-23-13)19(27)25-7-8-26-20(28)18-9-15(22)10-24(18)12-21(25,26)14-3-5-16(29-2)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyBSMPIQKBPJXLQS-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.40
Rot. Bonds3

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

11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 53372766) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID53372766
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCOc1ccc(C23Cn4cc(F)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1
InChIInChI=1S/C21H19FN4O4/c1-13-17(11-30-23-13)19(27)25-7-8-26-20(28)18-9-15(22)10-24(18)12-21(25,26)14-3-5-16(29-2)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyBSMPIQKBPJXLQS-UHFFFAOYSA-N
XLogP2.40
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3-(4-methoxyphenyl)-4-(3-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 11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 53372766) is 11-fluoro-3-(4-methoxyphenyl)-4-(3-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 11-fluoro-3-(4-methoxyphenyl)-4-(3-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 11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is COc1ccc(C23Cn4cc(F)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1.
What is the InChIKey of 11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is BSMPIQKBPJXLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-13-17(11-30-23-13)19(27)25-7-8-26-20(28)18-9-15(22)10-24(18)12-21(25,26)14-3-5-16(29-2)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 11-fluoro-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
11-fluoro-3-(4-methoxyphenyl)-4-(3-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 410.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3-(4-methoxyphenyl)-4-(3-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 53372766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).