[1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

C21H27N3O2 — CID 154571195

IUPAC[1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCOCC1(C(=O)N2CCc3nn(C)c(-c4ccccc4)c3CC2)CCC1
InChIInChI=1S/C21H27N3O2/c1-23-19(16-7-4-3-5-8-16)17-9-13-24(14-10-18(17)22-23)20(25)21(15-26-2)11-6-12-21/h3-5,7-8H,6,9-15H2,1-2H3
InChIKeyUXDWPRNQAUMUST-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.83
Rot. Bonds4

About [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

[1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (PubChem CID 154571195) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name[1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
PubChem CID154571195
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCOCC1(C(=O)N2CCc3nn(C)c(-c4ccccc4)c3CC2)CCC1
InChIInChI=1S/C21H27N3O2/c1-23-19(16-7-4-3-5-8-16)17-9-13-24(14-10-18(17)22-23)20(25)21(15-26-2)11-6-12-21/h3-5,7-8H,6,9-15H2,1-2H3
InChIKeyUXDWPRNQAUMUST-UHFFFAOYSA-N
XLogP2.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The IUPAC name of [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (CID 154571195) is [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.
What is the SMILES notation for [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The canonical SMILES for [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is COCC1(C(=O)N2CCc3nn(C)c(-c4ccccc4)c3CC2)CCC1.
What is the InChIKey of [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The InChIKey is UXDWPRNQAUMUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23-19(16-7-4-3-5-8-16)17-9-13-24(14-10-18(17)22-23)20(25)21(15-26-2)11-6-12-21/h3-5,7-8H,6,9-15H2,1-2H3.
What are the key properties of [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
[1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone has a molecular weight of 353.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is sourced from PubChem (CID 154571195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).