(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one

C16H20N2O2 — CID 129402879

IUPAC(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
SMILESO=C1CCCC[C@@H](C(=O)N2CCc3ccccc3C2)N1
InChIInChI=1S/C16H20N2O2/c19-15-8-4-3-7-14(17-15)16(20)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14H,3-4,7-11H2,(H,17,19)/t14-/m0/s1
InChIKeyPGIMTNLATRQDKQ-AWEZNQCLSA-N
MW272.35 g/mol
LogP1.63
Rot. Bonds1

About (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one

(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one (PubChem CID 129402879) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one.

Molecular Properties

Compound Name(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
PubChem CID129402879
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
SMILESO=C1CCCC[C@@H](C(=O)N2CCc3ccccc3C2)N1
InChIInChI=1S/C16H20N2O2/c19-15-8-4-3-7-14(17-15)16(20)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14H,3-4,7-11H2,(H,17,19)/t14-/m0/s1
InChIKeyPGIMTNLATRQDKQ-AWEZNQCLSA-N
XLogP1.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholin-3-one
CID 110696722
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one
CID 110695458
1-cyclohexyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazolidin-2-one
CID 134800268
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 91919657
3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119261638
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034276
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-piperidin-2-yl]methanone
CID 93375324

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one?
The IUPAC name of (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one (CID 129402879) is (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one.
What is the SMILES notation for (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one?
The canonical SMILES for (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one is O=C1CCCC[C@@H](C(=O)N2CCc3ccccc3C2)N1.
What is the InChIKey of (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one?
The InChIKey is PGIMTNLATRQDKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-15-8-4-3-7-14(17-15)16(20)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14H,3-4,7-11H2,(H,17,19)/t14-/m0/s1.
What are the key properties of (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one?
(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one has a molecular weight of 272.35 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one is sourced from PubChem (CID 129402879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).