N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide

C21H21FN2O3 — CID 166411516

IUPACN-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1
InChIInChI=1S/C21H21FN2O3/c1-2-20(25)23-12-21(26)24-10-9-16-11-19(8-5-17(16)13-24)27-14-15-3-6-18(22)7-4-15/h2-8,11H,1,9-10,12-14H2,(H,23,25)
InChIKeyOAYNCZXGBXFNTE-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.59
Rot. Bonds6

About N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide

N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide (PubChem CID 166411516) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide
PubChem CID166411516
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC NameN-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1
InChIInChI=1S/C21H21FN2O3/c1-2-20(25)23-12-21(26)24-10-9-16-11-19(8-5-17(16)13-24)27-14-15-3-6-18(22)7-4-15/h2-8,11H,1,9-10,12-14H2,(H,23,25)
InChIKeyOAYNCZXGBXFNTE-UHFFFAOYSA-N
XLogP2.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166422155
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
CID 143447303
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133199284
2-[6-[(4-fluorophenyl)methoxy]-3-oxo-1,4-dihydroisoquinolin-2-yl]propanamide
CID 22641922
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110370885
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096966
2-[6-[(4-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetamide
CID 10018501
ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 69035867

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide (CID 166411516) is N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1.
What is the InChIKey of N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide?
The InChIKey is OAYNCZXGBXFNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-2-20(25)23-12-21(26)24-10-9-16-11-19(8-5-17(16)13-24)27-14-15-3-6-18(22)7-4-15/h2-8,11H,1,9-10,12-14H2,(H,23,25).
What are the key properties of N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide?
N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide has a molecular weight of 368.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166411516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).