1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one

C18H24N2O2 — CID 53147529

IUPAC1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one
SMILESCCN1C(=O)Cc2ccccc2C1C(=O)N1CCCCCC1
InChIInChI=1S/C18H24N2O2/c1-2-20-16(21)13-14-9-5-6-10-15(14)17(20)18(22)19-11-7-3-4-8-12-19/h5-6,9-10,17H,2-4,7-8,11-13H2,1H3
InChIKeyJCDIBESMMASQEV-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.53
Rot. Bonds2

About 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one

1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one (PubChem CID 53147529) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one
PubChem CID53147529
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one
SMILESCCN1C(=O)Cc2ccccc2C1C(=O)N1CCCCCC1
InChIInChI=1S/C18H24N2O2/c1-2-20-16(21)13-14-9-5-6-10-15(14)17(20)18(22)19-11-7-3-4-8-12-19/h5-6,9-10,17H,2-4,7-8,11-13H2,1H3
InChIKeyJCDIBESMMASQEV-UHFFFAOYSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
Epsiprantel
CID 72026
(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 688344
(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-benzyl-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11417422
10-Methyl-1,4-dihydro-1,4-(epiminomethano)naphthalen-9-one
CID 429398
2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
CID 3104910
2-Methyl-1,2,3,4-tetrahydroisoquinolin-3-one
CID 11286623
Praziquantel, (S)-
CID 1917817
(2S)-2-amino-2-cyclohexyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 23646027
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 4968817
(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7554104

Frequently Asked Questions

What is the IUPAC name of 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one (CID 53147529) is 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one is CCN1C(=O)Cc2ccccc2C1C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is JCDIBESMMASQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-2-20-16(21)13-14-9-5-6-10-15(14)17(20)18(22)19-11-7-3-4-8-12-19/h5-6,9-10,17H,2-4,7-8,11-13H2,1H3.
What are the key properties of 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one?
1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 300.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepane-1-carbonyl)-2-ethyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 53147529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).