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

C20H20N4O2 — CID 73335734

IUPAC9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESC=Cc1cccc2c1CCN1C(=O)CN=C(n3cnc(COC)c3)C=C21
InChIInChI=1S/C20H20N4O2/c1-3-14-5-4-6-17-16(14)7-8-24-18(17)9-19(21-10-20(24)25)23-11-15(12-26-2)22-13-23/h3-6,9,11,13H,1,7-8,10,12H2,2H3
InChIKeyFCTBXASGWAKIAB-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.36
Rot. Bonds3

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

9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335734) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335734
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESC=Cc1cccc2c1CCN1C(=O)CN=C(n3cnc(COC)c3)C=C21
InChIInChI=1S/C20H20N4O2/c1-3-14-5-4-6-17-16(14)7-8-24-18(17)9-19(21-10-20(24)25)23-11-15(12-26-2)22-13-23/h3-6,9,11,13H,1,7-8,10,12H2,2H3
InChIKeyFCTBXASGWAKIAB-UHFFFAOYSA-N
XLogP2.36
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335734) is 9-ethenyl-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-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is C=Cc1cccc2c1CCN1C(=O)CN=C(n3cnc(COC)c3)C=C21.
What is the InChIKey of 9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is FCTBXASGWAKIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-14-5-4-6-17-16(14)7-8-24-18(17)9-19(21-10-20(24)25)23-11-15(12-26-2)22-13-23/h3-6,9,11,13H,1,7-8,10,12H2,2H3.
What are the key properties of 9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 348.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethenyl-2-[4-(methoxymethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).