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

C16H20ClN3O — CID 126813554

IUPAC4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
SMILESCn1ncc(Cl)c1CN1Cc2ccccc2OC(C)(C)C1
InChIInChI=1S/C16H20ClN3O/c1-16(2)11-20(10-14-13(17)8-18-19(14)3)9-12-6-4-5-7-15(12)21-16/h4-8H,9-11H2,1-3H3
InChIKeyAHXSDHLWDMUAPX-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.25
Rot. Bonds2

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

4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine (PubChem CID 126813554) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
PubChem CID126813554
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
SMILESCn1ncc(Cl)c1CN1Cc2ccccc2OC(C)(C)C1
InChIInChI=1S/C16H20ClN3O/c1-16(2)11-20(10-14-13(17)8-18-19(14)3)9-12-6-4-5-7-15(12)21-16/h4-8H,9-11H2,1-3H3
InChIKeyAHXSDHLWDMUAPX-UHFFFAOYSA-N
XLogP3.25
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine with MolForge

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Related Compounds

4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813356
4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813378
4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813353
2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine
CID 154803072
3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one
CID 126810263
2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine
CID 130304754
2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166209547
1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965684
N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166251302
2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine
CID 137387692
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-phenylpyrrolidin-3-amine
CID 166231151
N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166308323

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The IUPAC name of 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine (CID 126813554) is 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The canonical SMILES for 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine is Cn1ncc(Cl)c1CN1Cc2ccccc2OC(C)(C)C1.
What is the InChIKey of 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The InChIKey is AHXSDHLWDMUAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-16(2)11-20(10-14-13(17)8-18-19(14)3)9-12-6-4-5-7-15(12)21-16/h4-8H,9-11H2,1-3H3.
What are the key properties of 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine has a molecular weight of 305.81 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 126813554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).