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

C22H21N5O2S — CID 73335642

IUPAC2-[4-(2-methoxyethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1
InChIInChI=1S/C22H21N5O2S/c1-29-8-6-15-11-26(13-24-15)21-9-20-18-4-2-3-17(19-12-30-14-25-19)16(18)5-7-27(20)22(28)10-23-21/h2-4,9,11-14H,5-8,10H2,1H3
InChIKeyQASDDSCZUCQSAM-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.88
Rot. Bonds4

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

2-[4-(2-methoxyethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335642) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)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-(2-methoxyethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335642
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[4-(2-methoxyethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1
InChIInChI=1S/C22H21N5O2S/c1-29-8-6-15-11-26(13-24-15)21-9-20-18-4-2-3-17(19-12-30-14-25-19)16(18)5-7-27(20)22(28)10-23-21/h2-4,9,11-14H,5-8,10H2,1H3
InChIKeyQASDDSCZUCQSAM-UHFFFAOYSA-N
XLogP2.88
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335642) is 2-[4-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is COCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1.
What is the InChIKey of 2-[4-(2-methoxyethyl)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 QASDDSCZUCQSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-29-8-6-15-11-26(13-24-15)21-9-20-18-4-2-3-17(19-12-30-14-25-19)16(18)5-7-27(20)22(28)10-23-21/h2-4,9,11-14H,5-8,10H2,1H3.
What are the key properties of 2-[4-(2-methoxyethyl)imidazol-1-yl]-9-(1,3-thiazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-[4-(2-methoxyethyl)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 419.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)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 73335642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).