2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C20H17N5OS — CID 73335732

IUPAC2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cncs4)C3=C2)cn1
InChIInChI=1S/C20H17N5OS/c1-13-10-24(11-23-13)19-7-17-15-3-2-4-16(18-8-21-12-27-18)14(15)5-6-25(17)20(26)9-22-19/h2-4,7-8,10-12H,5-6,9H2,1H3
InChIKeyHWBAWYMZGWIFTR-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.00
Rot. Bonds1

About 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335732) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335732
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cncs4)C3=C2)cn1
InChIInChI=1S/C20H17N5OS/c1-13-10-24(11-23-13)19-7-17-15-3-2-4-16(18-8-21-12-27-18)14(15)5-6-25(17)20(26)9-22-19/h2-4,7-8,10-12H,5-6,9H2,1H3
InChIKeyHWBAWYMZGWIFTR-UHFFFAOYSA-N
XLogP3.00
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335732) is 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is Cc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cncs4)C3=C2)cn1.
What is the InChIKey of 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is HWBAWYMZGWIFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13-10-24(11-23-13)19-7-17-15-3-2-4-16(18-8-21-12-27-18)14(15)5-6-25(17)20(26)9-22-19/h2-4,7-8,10-12H,5-6,9H2,1H3.
What are the key properties of 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 375.46 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylimidazol-1-yl)-9-(1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).