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

C21H19N5O2S — CID 73335918

IUPAC2-[4-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1
InChIInChI=1S/C21H19N5O2S/c1-28-10-14-9-25(12-23-14)20-7-19-17-4-2-3-16(18-11-29-13-24-18)15(17)5-6-26(19)21(27)8-22-20/h2-4,7,9,11-13H,5-6,8,10H2,1H3
InChIKeyXBBUCIGUYRSUSC-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.84
Rot. Bonds3

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

2-[4-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335918) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)imidazol-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-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335918
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[4-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1
InChIInChI=1S/C21H19N5O2S/c1-28-10-14-9-25(12-23-14)20-7-19-17-4-2-3-16(18-11-29-13-24-18)15(17)5-6-26(19)21(27)8-22-20/h2-4,7,9,11-13H,5-6,8,10H2,1H3
InChIKeyXBBUCIGUYRSUSC-UHFFFAOYSA-N
XLogP2.84
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)imidazol-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-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335918) is 2-[4-(methoxymethyl)imidazol-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-(methoxymethyl)imidazol-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-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is COCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1.
What is the InChIKey of 2-[4-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is XBBUCIGUYRSUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-28-10-14-9-25(12-23-14)20-7-19-17-4-2-3-16(18-11-29-13-24-18)15(17)5-6-26(19)21(27)8-22-20/h2-4,7,9,11-13H,5-6,8,10H2,1H3.
What are the key properties of 2-[4-(methoxymethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-[4-(methoxymethyl)imidazol-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 405.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)imidazol-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 73335918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).