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

C27H28N6O4 — CID 53373030

IUPAC3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCOc1ccc(C23Cn4cc(-c5cnn(C(C)C)c5)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1
InChIInChI=1S/C27H28N6O4/c1-17(2)33-14-20(12-28-33)19-11-24-26(35)32-10-9-31(25(34)23-15-37-29-18(23)3)27(32,16-30(24)13-19)21-5-7-22(36-4)8-6-21/h5-8,11-15,17H,9-10,16H2,1-4H3
InChIKeyYLZFIDCTUOGJSK-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.70
Rot. Bonds5

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

3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 53373030) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID53373030
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCOc1ccc(C23Cn4cc(-c5cnn(C(C)C)c5)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1
InChIInChI=1S/C27H28N6O4/c1-17(2)33-14-20(12-28-33)19-11-24-26(35)32-10-9-31(25(34)23-15-37-29-18(23)3)27(32,16-30(24)13-19)21-5-7-22(36-4)8-6-21/h5-8,11-15,17H,9-10,16H2,1-4H3
InChIKeyYLZFIDCTUOGJSK-UHFFFAOYSA-N
XLogP3.70
TPSA98.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-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-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 53373030) is 3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-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-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is COc1ccc(C23Cn4cc(-c5cnn(C(C)C)c5)cc4C(=O)N2CCN3C(=O)c2conc2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is YLZFIDCTUOGJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-17(2)33-14-20(12-28-33)19-11-24-26(35)32-10-9-31(25(34)23-15-37-29-18(23)3)27(32,16-30(24)13-19)21-5-7-22(36-4)8-6-21/h5-8,11-15,17H,9-10,16H2,1-4H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 500.56 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 53373030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).