2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C21H23N3O2 — CID 45167401

IUPAC2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1C1CN(Cc2cnn(C)c2)Cc2ccccc2O1
InChIInChI=1S/C21H23N3O2/c1-23-12-16(11-22-23)13-24-14-17-7-3-5-9-19(17)26-21(15-24)18-8-4-6-10-20(18)25-2/h3-12,21H,13-15H2,1-2H3
InChIKeySNJSAQBTDULAFM-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.56
Rot. Bonds4

About 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45167401) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45167401
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1C1CN(Cc2cnn(C)c2)Cc2ccccc2O1
InChIInChI=1S/C21H23N3O2/c1-23-12-16(11-22-23)13-24-14-17-7-3-5-9-19(17)26-21(15-24)18-8-4-6-10-20(18)25-2/h3-12,21H,13-15H2,1-2H3
InChIKeySNJSAQBTDULAFM-UHFFFAOYSA-N
XLogP3.56
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine 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 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45167401) is 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccccc1C1CN(Cc2cnn(C)c2)Cc2ccccc2O1.
What is the InChIKey of 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SNJSAQBTDULAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23-12-16(11-22-23)13-24-14-17-7-3-5-9-19(17)26-21(15-24)18-8-4-6-10-20(18)25-2/h3-12,21H,13-15H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 349.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45167401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).