N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide

C21H21FN2O2 — CID 166404769

IUPACN-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCc3cccc(F)c3C2C)cc1
InChIInChI=1S/C21H21FN2O2/c1-3-19(25)23-13-15-7-9-17(10-8-15)21(26)24-12-11-16-5-4-6-18(22)20(16)14(24)2/h3-10,14H,1,11-13H2,2H3,(H,23,25)
InChIKeyJPXZSNHOJAVJHJ-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.39
Rot. Bonds4

About N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide

N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 166404769) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID166404769
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC NameN-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCc3cccc(F)c3C2C)cc1
InChIInChI=1S/C21H21FN2O2/c1-3-19(25)23-13-15-7-9-17(10-8-15)21(26)24-12-11-16-5-4-6-18(22)20(16)14(24)2/h3-10,14H,1,11-13H2,2H3,(H,23,25)
InChIKeyJPXZSNHOJAVJHJ-UHFFFAOYSA-N
XLogP3.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166408600
N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411170
N-[[4-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411176
3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
CID 119325340
N-[[4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]methyl]prop-2-enamide
CID 166403647
(2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 125153208
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
N-[[4-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410478
[(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
CID 99780478
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410390
1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one
CID 97222469

Frequently Asked Questions

What is the IUPAC name of N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide (CID 166404769) is N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CCc3cccc(F)c3C2C)cc1.
What is the InChIKey of N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is JPXZSNHOJAVJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-3-19(25)23-13-15-7-9-17(10-8-15)21(26)24-12-11-16-5-4-6-18(22)20(16)14(24)2/h3-10,14H,1,11-13H2,2H3,(H,23,25).
What are the key properties of N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide?
N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 352.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166404769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).