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

C24H21FN6O3 — CID 53373032

IUPAC3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3ccc(-c4cnn(C)c4)n3CC12c1ccc(F)cc1
InChIInChI=1S/C24H21FN6O3/c1-15-19(13-34-27-15)22(32)30-9-10-31-23(33)21-8-7-20(16-11-26-28(2)12-16)29(21)14-24(30,31)17-3-5-18(25)6-4-17/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyDHQIOARPEUQGRS-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.79
Rot. Bonds3

About 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 53373032) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID53373032
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3ccc(-c4cnn(C)c4)n3CC12c1ccc(F)cc1
InChIInChI=1S/C24H21FN6O3/c1-15-19(13-34-27-15)22(32)30-9-10-31-23(33)21-8-7-20(16-11-26-28(2)12-16)29(21)14-24(30,31)17-3-5-18(25)6-4-17/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyDHQIOARPEUQGRS-UHFFFAOYSA-N
XLogP2.79
TPSA89.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 53373032) is 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1nocc1C(=O)N1CCN2C(=O)c3ccc(-c4cnn(C)c4)n3CC12c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is DHQIOARPEUQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-15-19(13-34-27-15)22(32)30-9-10-31-23(33)21-8-7-20(16-11-26-28(2)12-16)29(21)14-24(30,31)17-3-5-18(25)6-4-17/h3-8,11-13H,9-10,14H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 460.47 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 53373032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).