4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid

C19H23N3O3 — CID 167867091

IUPAC4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCn1ncc(C2CCC2)c1CN1CCOc2cccc(C(=O)O)c2C1
InChIInChI=1S/C19H23N3O3/c1-21-17(15(10-20-21)13-4-2-5-13)12-22-8-9-25-18-7-3-6-14(19(23)24)16(18)11-22/h3,6-7,10,13H,2,4-5,8-9,11-12H2,1H3,(H,23,24)
InChIKeyWSQGIUQVEDEUHG-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.78
Rot. Bonds4

About 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid

4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (PubChem CID 167867091) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
PubChem CID167867091
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCn1ncc(C2CCC2)c1CN1CCOc2cccc(C(=O)O)c2C1
InChIInChI=1S/C19H23N3O3/c1-21-17(15(10-20-21)13-4-2-5-13)12-22-8-9-25-18-7-3-6-14(19(23)24)16(18)11-22/h3,6-7,10,13H,2,4-5,8-9,11-12H2,1H3,(H,23,24)
InChIKeyWSQGIUQVEDEUHG-UHFFFAOYSA-N
XLogP2.78
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The IUPAC name of 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (CID 167867091) is 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.
What is the SMILES notation for 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The canonical SMILES for 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is Cn1ncc(C2CCC2)c1CN1CCOc2cccc(C(=O)O)c2C1.
What is the InChIKey of 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The InChIKey is WSQGIUQVEDEUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-21-17(15(10-20-21)13-4-2-5-13)12-22-8-9-25-18-7-3-6-14(19(23)24)16(18)11-22/h3,6-7,10,13H,2,4-5,8-9,11-12H2,1H3,(H,23,24).
What are the key properties of 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is sourced from PubChem (CID 167867091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).