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

C21H23N5O2 — CID 73335233

IUPAC2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCn1ccc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)n1
InChIInChI=1S/C21H23N5O2/c1-24-7-6-17(23-24)18-13-20-15-3-2-4-19(25-9-11-28-12-10-25)16(15)5-8-26(20)21(27)14-22-18/h2-4,6-7,13H,5,8-12,14H2,1H3
InChIKeyZAHVKMLYDCILGQ-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.49
Rot. Bonds2

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

2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335233) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335233
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCn1ccc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)n1
InChIInChI=1S/C21H23N5O2/c1-24-7-6-17(23-24)18-13-20-15-3-2-4-19(25-9-11-28-12-10-25)16(15)5-8-26(20)21(27)14-22-18/h2-4,6-7,13H,5,8-12,14H2,1H3
InChIKeyZAHVKMLYDCILGQ-UHFFFAOYSA-N
XLogP1.49
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335233) is 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is Cn1ccc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is ZAHVKMLYDCILGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-24-7-6-17(23-24)18-13-20-15-3-2-4-19(25-9-11-28-12-10-25)16(15)5-8-26(20)21(27)14-22-18/h2-4,6-7,13H,5,8-12,14H2,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 377.45 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).