9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C22H24N4O2 — CID 73335826

IUPAC9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOCc1cn(C2=NCC(=O)N3CCc4c(cccc4C4CCC4)C3=C2)cn1
InChIInChI=1S/C22H24N4O2/c1-28-13-16-12-25(14-24-16)21-10-20-19-7-3-6-17(15-4-2-5-15)18(19)8-9-26(20)22(27)11-23-21/h3,6-7,10,12,14-15H,2,4-5,8-9,11,13H2,1H3
InChIKeyXMXWQEOSRWRHAD-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.98
Rot. Bonds3

About 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335826) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335826
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOCc1cn(C2=NCC(=O)N3CCc4c(cccc4C4CCC4)C3=C2)cn1
InChIInChI=1S/C22H24N4O2/c1-28-13-16-12-25(14-24-16)21-10-20-19-7-3-6-17(15-4-2-5-15)18(19)8-9-26(20)22(27)11-23-21/h3,6-7,10,12,14-15H,2,4-5,8-9,11,13H2,1H3
InChIKeyXMXWQEOSRWRHAD-UHFFFAOYSA-N
XLogP2.98
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335826) is 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is COCc1cn(C2=NCC(=O)N3CCc4c(cccc4C4CCC4)C3=C2)cn1.
What is the InChIKey of 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is XMXWQEOSRWRHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-13-16-12-25(14-24-16)21-10-20-19-7-3-6-17(15-4-2-5-15)18(19)8-9-26(20)22(27)11-23-21/h3,6-7,10,12,14-15H,2,4-5,8-9,11,13H2,1H3.
What are the key properties of 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 376.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclobutyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).