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

C25H20FN5O3 — CID 53373161

IUPAC3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3cc(-c4cccnc4)cn3CC12c1ccc(F)cc1
InChIInChI=1S/C25H20FN5O3/c1-16-21(14-34-28-16)23(32)30-9-10-31-24(33)22-11-18(17-3-2-8-27-12-17)13-29(22)15-25(30,31)19-4-6-20(26)7-5-19/h2-8,11-14H,9-10,15H2,1H3
InChIKeyOPFAKWHUAPSWKW-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.45
Rot. Bonds3

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

3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 53373161) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID53373161
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3cc(-c4cccnc4)cn3CC12c1ccc(F)cc1
InChIInChI=1S/C25H20FN5O3/c1-16-21(14-34-28-16)23(32)30-9-10-31-24(33)22-11-18(17-3-2-8-27-12-17)13-29(22)15-25(30,31)19-4-6-20(26)7-5-19/h2-8,11-14H,9-10,15H2,1H3
InChIKeyOPFAKWHUAPSWKW-UHFFFAOYSA-N
XLogP3.45
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-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 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 53373161) is 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1nocc1C(=O)N1CCN2C(=O)c3cc(-c4cccnc4)cn3CC12c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is OPFAKWHUAPSWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-16-21(14-34-28-16)23(32)30-9-10-31-24(33)22-11-18(17-3-2-8-27-12-17)13-29(22)15-25(30,31)19-4-6-20(26)7-5-19/h2-8,11-14H,9-10,15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 457.47 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-3-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 53373161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).