2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one

C23H24N2O2 — CID 97269389

IUPAC2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C23H24N2O2/c26-22(17-25-16-13-20-9-4-5-11-21(20)23(25)27)24-14-6-10-19(12-15-24)18-7-2-1-3-8-18/h1-5,7-9,11,13,16,19H,6,10,12,14-15,17H2/t19-/m0/s1
InChIKeyIWTPOTLOPFPGTG-IBGZPJMESA-N
MW360.46 g/mol
LogP3.80
Rot. Bonds3

About 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one

2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one (PubChem CID 97269389) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one
PubChem CID97269389
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C23H24N2O2/c26-22(17-25-16-13-20-9-4-5-11-21(20)23(25)27)24-14-6-10-19(12-15-24)18-7-2-1-3-8-18/h1-5,7-9,11,13,16,19H,6,10,12,14-15,17H2/t19-/m0/s1
InChIKeyIWTPOTLOPFPGTG-IBGZPJMESA-N
XLogP3.80
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one
CID 72886332
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
CID 124739149
4-[(3R)-1-[2-(4-oxoquinolin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97194322
2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
CID 16674895
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 97280225
(1-aminocyclopropyl)-(4-phenylazepan-1-yl)methanone
CID 119770810
4-[2-oxo-2-[(4R)-4-phenylazepan-1-yl]ethyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 97273464
2-(naphthalen-1-ylmethylsulfanyl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 58465410
2-[2-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]isoquinolin-1-one
CID 97285089
4-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72852455
2-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoquinolin-1-one
CID 154838952

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one?
The IUPAC name of 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one (CID 97269389) is 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one is O=C(Cn1ccc2ccccc2c1=O)N1CCC[C@H](c2ccccc2)CC1.
What is the InChIKey of 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one?
The InChIKey is IWTPOTLOPFPGTG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N2O2/c26-22(17-25-16-13-20-9-4-5-11-21(20)23(25)27)24-14-6-10-19(12-15-24)18-7-2-1-3-8-18/h1-5,7-9,11,13,16,19H,6,10,12,14-15,17H2/t19-/m0/s1.
What are the key properties of 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one?
2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one has a molecular weight of 360.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one is sourced from PubChem (CID 97269389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).