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

C22H24ClN3O2 — CID 45165675

IUPAC4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1C1CN(Cc2c(C)nn(C)c2Cl)Cc2ccccc2O1
InChIInChI=1S/C22H24ClN3O2/c1-15-18(22(23)25(2)24-15)13-26-12-16-8-4-6-10-19(16)28-21(14-26)17-9-5-7-11-20(17)27-3/h4-11,21H,12-14H2,1-3H3
InChIKeyIDJNTUITEYHICQ-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.53
Rot. Bonds4

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

4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45165675) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45165675
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1C1CN(Cc2c(C)nn(C)c2Cl)Cc2ccccc2O1
InChIInChI=1S/C22H24ClN3O2/c1-15-18(22(23)25(2)24-15)13-26-12-16-8-4-6-10-19(16)28-21(14-26)17-9-5-7-11-20(17)27-3/h4-11,21H,12-14H2,1-3H3
InChIKeyIDJNTUITEYHICQ-UHFFFAOYSA-N
XLogP4.53
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 45165675) is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccccc1C1CN(Cc2c(C)nn(C)c2Cl)Cc2ccccc2O1.
What is the InChIKey of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IDJNTUITEYHICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15-18(22(23)25(2)24-15)13-26-12-16-8-4-6-10-19(16)28-21(14-26)17-9-5-7-11-20(17)27-3/h4-11,21H,12-14H2,1-3H3.
What are the key properties of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 397.91 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45165675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).