3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine

C24H29N3O3 — CID 91170595

IUPAC3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
SMILESCOc1cccc(CN2COCc3c(C(C)(C)C)nn(-c4ccccc4)c32)c1OC
InChIInChI=1S/C24H29N3O3/c1-24(2,3)22-19-15-30-16-26(14-17-10-9-13-20(28-4)21(17)29-5)23(19)27(25-22)18-11-7-6-8-12-18/h6-13H,14-16H2,1-5H3
InChIKeyJYXDTXZTOUXLQB-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.68
Rot. Bonds5

About 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine

3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine (PubChem CID 91170595) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine.

Molecular Properties

Compound Name3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
PubChem CID91170595
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
SMILESCOc1cccc(CN2COCc3c(C(C)(C)C)nn(-c4ccccc4)c32)c1OC
InChIInChI=1S/C24H29N3O3/c1-24(2,3)22-19-15-30-16-26(14-17-10-9-13-20(28-4)21(17)29-5)23(19)27(25-22)18-11-7-6-8-12-18/h6-13H,14-16H2,1-5H3
InChIKeyJYXDTXZTOUXLQB-UHFFFAOYSA-N
XLogP4.68
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609
3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92552733
N-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
CID 18112125
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
4-tert-butyl-N-[(2,3-dimethoxyphenyl)methyl]aniline
CID 39422649
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962160
N-[(2,3-dimethoxyphenyl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 78882897
3,4-ditert-butyl-5-methyl-1-phenylpyrazole
CID 15349956
1-[(2,3-dimethoxyphenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]piperazine
CID 129372864
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine?
The IUPAC name of 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine (CID 91170595) is 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine.
What is the SMILES notation for 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine?
The canonical SMILES for 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine is COc1cccc(CN2COCc3c(C(C)(C)C)nn(-c4ccccc4)c32)c1OC.
What is the InChIKey of 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine?
The InChIKey is JYXDTXZTOUXLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-24(2,3)22-19-15-30-16-26(14-17-10-9-13-20(28-4)21(17)29-5)23(19)27(25-22)18-11-7-6-8-12-18/h6-13H,14-16H2,1-5H3.
What are the key properties of 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine?
3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine has a molecular weight of 407.51 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine is sourced from PubChem (CID 91170595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).