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

C21H15N5OS — CID 73335921

IUPAC2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESC#Cc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1
InChIInChI=1S/C21H15N5OS/c1-2-14-10-25(12-23-14)20-8-19-17-5-3-4-16(18-11-28-13-24-18)15(17)6-7-26(19)21(27)9-22-20/h1,3-5,8,10-13H,6-7,9H2
InChIKeyLMZHAMQHYOVXFF-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.67
Rot. Bonds1

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

2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335921) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335921
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESC#Cc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1
InChIInChI=1S/C21H15N5OS/c1-2-14-10-25(12-23-14)20-8-19-17-5-3-4-16(18-11-28-13-24-18)15(17)6-7-26(19)21(27)9-22-20/h1,3-5,8,10-13H,6-7,9H2
InChIKeyLMZHAMQHYOVXFF-UHFFFAOYSA-N
XLogP2.67
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335921) is 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is C#Cc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1.
What is the InChIKey of 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is LMZHAMQHYOVXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c1-2-14-10-25(12-23-14)20-8-19-17-5-3-4-16(18-11-28-13-24-18)15(17)6-7-26(19)21(27)9-22-20/h1,3-5,8,10-13H,6-7,9H2.
What are the key properties of 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 385.45 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylimidazol-1-yl)-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).