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

C22H25N3O2 — CID 45167187

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1C1CN(Cc2cn(C)nc2C)Cc2ccccc2O1
InChIInChI=1S/C22H25N3O2/c1-16-18(12-24(2)23-16)14-25-13-17-8-4-6-10-20(17)27-22(15-25)19-9-5-7-11-21(19)26-3/h4-12,22H,13-15H2,1-3H3
InChIKeyNELFVESEFDQBEM-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.87
Rot. Bonds4

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

4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45167187) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45167187
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1C1CN(Cc2cn(C)nc2C)Cc2ccccc2O1
InChIInChI=1S/C22H25N3O2/c1-16-18(12-24(2)23-16)14-25-13-17-8-4-6-10-20(17)27-22(15-25)19-9-5-7-11-21(19)26-3/h4-12,22H,13-15H2,1-3H3
InChIKeyNELFVESEFDQBEM-UHFFFAOYSA-N
XLogP3.87
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 45167187) is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccccc1C1CN(Cc2cn(C)nc2C)Cc2ccccc2O1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NELFVESEFDQBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-18(12-24(2)23-16)14-25-13-17-8-4-6-10-20(17)27-22(15-25)19-9-5-7-11-21(19)26-3/h4-12,22H,13-15H2,1-3H3.
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 363.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45167187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).