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

C24H23FN6O2 — CID 134407378

IUPAC3-(4-fluorophenyl)-4-[(3-methyl-1,2-oxazol-4-yl)methyl]-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1CN1CCN2C(=O)c3ccc(-c4cnn(C)c4)n3CC12c1ccc(F)cc1
InChIInChI=1S/C24H23FN6O2/c1-16-18(14-33-27-16)13-29-9-10-31-23(32)22-8-7-21(17-11-26-28(2)12-17)30(22)15-24(29,31)19-3-5-20(25)6-4-19/h3-8,11-12,14H,9-10,13,15H2,1-2H3
InChIKeyRNQJRGXBJLZZIA-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.15
Rot. Bonds4

About 3-(4-fluorophenyl)-4-[(3-methyl-1,2-oxazol-4-yl)methyl]-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-oxazol-4-yl)methyl]-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 134407378) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(3-methyl-1,2-oxazol-4-yl)methyl]-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-oxazol-4-yl)methyl]-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID134407378
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name3-(4-fluorophenyl)-4-[(3-methyl-1,2-oxazol-4-yl)methyl]-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1CN1CCN2C(=O)c3ccc(-c4cnn(C)c4)n3CC12c1ccc(F)cc1
InChIInChI=1S/C24H23FN6O2/c1-16-18(14-33-27-16)13-29-9-10-31-23(32)22-8-7-21(17-11-26-28(2)12-17)30(22)15-24(29,31)19-3-5-20(25)6-4-19/h3-8,11-12,14H,9-10,13,15H2,1-2H3
InChIKeyRNQJRGXBJLZZIA-UHFFFAOYSA-N
XLogP3.15
TPSA72.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(3-methyl-1,2-oxazol-4-yl)methyl]-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-oxazol-4-yl)methyl]-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 134407378) is 3-(4-fluorophenyl)-4-[(3-methyl-1,2-oxazol-4-yl)methyl]-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-oxazol-4-yl)methyl]-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-oxazol-4-yl)methyl]-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1nocc1CN1CCN2C(=O)c3ccc(-c4cnn(C)c4)n3CC12c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(3-methyl-1,2-oxazol-4-yl)methyl]-12-(1-methylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is RNQJRGXBJLZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-16-18(14-33-27-16)13-29-9-10-31-23(32)22-8-7-21(17-11-26-28(2)12-17)30(22)15-24(29,31)19-3-5-20(25)6-4-19/h3-8,11-12,14H,9-10,13,15H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-4-[(3-methyl-1,2-oxazol-4-yl)methyl]-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-oxazol-4-yl)methyl]-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 446.49 g/mol, XLogP of 3.15, 4 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-oxazol-4-yl)methyl]-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 134407378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).