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

C21H22FN3O — CID 45210331

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1c(CN2Cc3ccccc3OC(c3ccccc3F)C2)cnn1C
InChIInChI=1S/C21H22FN3O/c1-15-17(11-23-24(15)2)13-25-12-16-7-3-6-10-20(16)26-21(14-25)18-8-4-5-9-19(18)22/h3-11,21H,12-14H2,1-2H3
InChIKeyNOKADRIDXJRMEF-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.00
Rot. Bonds3

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

4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45210331) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45210331
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1c(CN2Cc3ccccc3OC(c3ccccc3F)C2)cnn1C
InChIInChI=1S/C21H22FN3O/c1-15-17(11-23-24(15)2)13-25-12-16-7-3-6-10-20(16)26-21(14-25)18-8-4-5-9-19(18)22/h3-11,21H,12-14H2,1-2H3
InChIKeyNOKADRIDXJRMEF-UHFFFAOYSA-N
XLogP4.00
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 45210331) is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1c(CN2Cc3ccccc3OC(c3ccccc3F)C2)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NOKADRIDXJRMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-15-17(11-23-24(15)2)13-25-12-16-7-3-6-10-20(16)26-21(14-25)18-8-4-5-9-19(18)22/h3-11,21H,12-14H2,1-2H3.
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 351.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45210331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).