8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one

C17H19N3O3 — CID 110200979

IUPAC8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one
SMILESO=C1CCN(C(=O)c2nccc3ccccc23)CCOCCN1
InChIInChI=1S/C17H19N3O3/c21-15-6-9-20(10-12-23-11-8-18-15)17(22)16-14-4-2-1-3-13(14)5-7-19-16/h1-5,7H,6,8-12H2,(H,18,21)
InChIKeyKGCAJGOMARMQKC-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.21
Rot. Bonds1

About 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one

8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one (PubChem CID 110200979) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one.

Molecular Properties

Compound Name8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one
PubChem CID110200979
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one
SMILESO=C1CCN(C(=O)c2nccc3ccccc23)CCOCCN1
InChIInChI=1S/C17H19N3O3/c21-15-6-9-20(10-12-23-11-8-18-15)17(22)16-14-4-2-1-3-13(14)5-7-19-16/h1-5,7H,6,8-12H2,(H,18,21)
InChIKeyKGCAJGOMARMQKC-UHFFFAOYSA-N
XLogP1.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[5-(3-methylphenyl)-1,3-oxazole-4-carbonyl]-1-oxa-4,8-diazacycloundecan-5-one
CID 110201617
[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 95619677
4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile
CID 110200973
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
CID 62045249
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(isoquinolin-1-yl)methanone
CID 47084025
3,6-dihydro-2H-pyridin-1-yl(isoquinolin-1-yl)methanone
CID 141178399
2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
CID 63336720
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703
isoquinolin-1-yl-[(2R)-2-pyridin-4-ylmorpholin-4-yl]methanone
CID 124957778
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993

Frequently Asked Questions

What is the IUPAC name of 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one?
The IUPAC name of 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one (CID 110200979) is 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one.
What is the SMILES notation for 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one?
The canonical SMILES for 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one is O=C1CCN(C(=O)c2nccc3ccccc23)CCOCCN1.
What is the InChIKey of 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one?
The InChIKey is KGCAJGOMARMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-15-6-9-20(10-12-23-11-8-18-15)17(22)16-14-4-2-1-3-13(14)5-7-19-16/h1-5,7H,6,8-12H2,(H,18,21).
What are the key properties of 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one?
8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one has a molecular weight of 313.36 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one is sourced from PubChem (CID 110200979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).