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

C24H19FN6O3 — CID 53371461

IUPAC3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3cc(-c4ccccn4)nn3CC12c1ccc(F)cc1
InChIInChI=1S/C24H19FN6O3/c1-15-18(13-34-28-15)22(32)29-10-11-30-23(33)21-12-20(19-4-2-3-9-26-19)27-31(21)14-24(29,30)16-5-7-17(25)8-6-16/h2-9,12-13H,10-11,14H2,1H3
InChIKeyNBTRZHWINHXUKO-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.85
Rot. Bonds3

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

3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 53371461) has the molecular formula C24H19FN6O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[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-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID53371461
Molecular FormulaC24H19FN6O3
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC Name3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3cc(-c4ccccn4)nn3CC12c1ccc(F)cc1
InChIInChI=1S/C24H19FN6O3/c1-15-18(13-34-28-15)22(32)29-10-11-30-23(33)21-12-20(19-4-2-3-9-26-19)27-31(21)14-24(29,30)16-5-7-17(25)8-6-16/h2-9,12-13H,10-11,14H2,1H3
InChIKeyNBTRZHWINHXUKO-UHFFFAOYSA-N
XLogP2.85
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[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)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[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-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 53371461) is 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[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-2-yl-1,4,7,12-tetrazatricyclo[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-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1nocc1C(=O)N1CCN2C(=O)c3cc(-c4ccccn4)nn3CC12c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is NBTRZHWINHXUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3/c1-15-18(13-34-28-15)22(32)29-10-11-30-23(33)21-12-20(19-4-2-3-9-26-19)27-31(21)14-24(29,30)16-5-7-17(25)8-6-16/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(4-fluorophenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 458.45 g/mol, XLogP of 2.85, 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)-11-pyridin-2-yl-1,4,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 53371461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).