N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide

C19H24F2N2O2 — CID 43018890

IUPACN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
SMILESO=C(NCCC(=O)N1CCC2CCCCC2C1)c1ccc(F)cc1F
InChIInChI=1S/C19H24F2N2O2/c20-15-5-6-16(17(21)11-15)19(25)22-9-7-18(24)23-10-8-13-3-1-2-4-14(13)12-23/h5-6,11,13-14H,1-4,7-10,12H2,(H,22,25)
InChIKeyKQKIORVRIWOQQH-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.12
Rot. Bonds4

About N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide

N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 43018890) has the molecular formula C19H24F2N2O2 and a molecular weight of 350.41 g/mol. Its IUPAC name is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID43018890
Molecular FormulaC19H24F2N2O2
Molecular Weight350.41 g/mol
Exact Mass350.18
IUPAC NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
SMILESO=C(NCCC(=O)N1CCC2CCCCC2C1)c1ccc(F)cc1F
InChIInChI=1S/C19H24F2N2O2/c20-15-5-6-16(17(21)11-15)19(25)22-9-7-18(24)23-10-8-13-3-1-2-4-14(13)12-23/h5-6,11,13-14H,1-4,7-10,12H2,(H,22,25)
InChIKeyKQKIORVRIWOQQH-UHFFFAOYSA-N
XLogP3.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide with MolForge

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Related Compounds

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119485573
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-2,4-difluorobenzamide
CID 134020823
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 51192558
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
CID 9296439
2,4-difluoro-N-[3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzamide
CID 55732235
N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119423550
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide
CID 78960880
1-[3-[(2,4-difluorobenzoyl)amino]propanoyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55986007
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide;hydrochloride
CID 119620646
2,4-difluoro-N-[3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]benzamide
CID 86920465

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide (CID 43018890) is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide is O=C(NCCC(=O)N1CCC2CCCCC2C1)c1ccc(F)cc1F.
What is the InChIKey of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is KQKIORVRIWOQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O2/c20-15-5-6-16(17(21)11-15)19(25)22-9-7-18(24)23-10-8-13-3-1-2-4-14(13)12-23/h5-6,11,13-14H,1-4,7-10,12H2,(H,22,25).
What are the key properties of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 350.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 43018890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).