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

C21H21ClFN3O — CID 45176315

IUPAC4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nn(C)c(Cl)c1CN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C21H21ClFN3O/c1-14-17(21(22)25(2)24-14)12-26-11-15-7-3-6-10-19(15)27-20(13-26)16-8-4-5-9-18(16)23/h3-10,20H,11-13H2,1-2H3
InChIKeyQUVQMBANTBUZLB-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.66
Rot. Bonds3

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

4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45176315) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45176315
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nn(C)c(Cl)c1CN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C21H21ClFN3O/c1-14-17(21(22)25(2)24-14)12-26-11-15-7-3-6-10-19(15)27-20(13-26)16-8-4-5-9-18(16)23/h3-10,20H,11-13H2,1-2H3
InChIKeyQUVQMBANTBUZLB-UHFFFAOYSA-N
XLogP4.66
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-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 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 45176315) is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nn(C)c(Cl)c1CN1Cc2ccccc2OC(c2ccccc2F)C1.
What is the InChIKey of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is QUVQMBANTBUZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-14-17(21(22)25(2)24-14)12-26-11-15-7-3-6-10-19(15)27-20(13-26)16-8-4-5-9-18(16)23/h3-10,20H,11-13H2,1-2H3.
What are the key properties of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 385.87 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45176315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).