3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C25H20FN5O3 — CID 53373162

IUPAC3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3ccc(-c4ccncc4)n3CC12c1ccc(F)cc1
InChIInChI=1S/C25H20FN5O3/c1-16-20(14-34-28-16)23(32)30-12-13-31-24(33)22-7-6-21(17-8-10-27-11-9-17)29(22)15-25(30,31)18-2-4-19(26)5-3-18/h2-11,14H,12-13,15H2,1H3
InChIKeyLWNSVBIJYVAUIA-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.45
Rot. Bonds3

About 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-pyridin-4-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)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 53373162) 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)-12-pyridin-4-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)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID53373162
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3ccc(-c4ccncc4)n3CC12c1ccc(F)cc1
InChIInChI=1S/C25H20FN5O3/c1-16-20(14-34-28-16)23(32)30-12-13-31-24(33)22-7-6-21(17-8-10-27-11-9-17)29(22)15-25(30,31)18-2-4-19(26)5-3-18/h2-11,14H,12-13,15H2,1H3
InChIKeyLWNSVBIJYVAUIA-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)-12-pyridin-4-yl-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-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-pyridin-4-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)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 53373162) is 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-pyridin-4-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)-12-pyridin-4-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)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1nocc1C(=O)N1CCN2C(=O)c3ccc(-c4ccncc4)n3CC12c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is LWNSVBIJYVAUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-16-20(14-34-28-16)23(32)30-12-13-31-24(33)22-7-6-21(17-8-10-27-11-9-17)29(22)15-25(30,31)18-2-4-19(26)5-3-18/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-pyridin-4-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)-12-pyridin-4-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)-12-pyridin-4-yl-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 53373162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).