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

C22H19N5O — CID 73335643

IUPAC2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccncc4)C3=C2)cn1
InChIInChI=1S/C22H19N5O/c1-15-13-26(14-25-15)21-11-20-19-4-2-3-17(16-5-8-23-9-6-16)18(19)7-10-27(20)22(28)12-24-21/h2-6,8-9,11,13-14H,7,10,12H2,1H3
InChIKeyCAVPDUPKFCVXKI-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.94
Rot. Bonds1

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

2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335643) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335643
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccncc4)C3=C2)cn1
InChIInChI=1S/C22H19N5O/c1-15-13-26(14-25-15)21-11-20-19-4-2-3-17(16-5-8-23-9-6-16)18(19)7-10-27(20)22(28)12-24-21/h2-6,8-9,11,13-14H,7,10,12H2,1H3
InChIKeyCAVPDUPKFCVXKI-UHFFFAOYSA-N
XLogP2.94
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335643) is 2-(4-methylimidazol-1-yl)-9-pyridin-4-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-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is Cc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccncc4)C3=C2)cn1.
What is the InChIKey of 2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is CAVPDUPKFCVXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-15-13-26(14-25-15)21-11-20-19-4-2-3-17(16-5-8-23-9-6-16)18(19)7-10-27(20)22(28)12-24-21/h2-6,8-9,11,13-14H,7,10,12H2,1H3.
What are the key properties of 2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 369.43 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).