methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C23H24FNO5 — CID 8501798

IUPACmethyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C23H24FNO5/c1-28-20-12-16-9-10-25(22(26)8-7-15-5-4-6-17(24)11-15)19(14-23(27)30-3)18(16)13-21(20)29-2/h4-8,11-13,19H,9-10,14H2,1-3H3/b8-7+/t19-/m0/s1
InChIKeyNMOLYAXVCHEZGV-UCFODXPJSA-N
MW413.45 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 8501798) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID8501798
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Namemethyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C23H24FNO5/c1-28-20-12-16-9-10-25(22(26)8-7-15-5-4-6-17(24)11-15)19(14-23(27)30-3)18(16)13-21(20)29-2/h4-8,11-13,19H,9-10,14H2,1-3H3/b8-7+/t19-/m0/s1
InChIKeyNMOLYAXVCHEZGV-UCFODXPJSA-N
XLogP3.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330183
(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 6162212
methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 91350365
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501745
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 71959775
methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501754
(E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 46588706
(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 43948784
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 8501798) is methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is NMOLYAXVCHEZGV-UCFODXPJSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-28-20-12-16-9-10-25(22(26)8-7-15-5-4-6-17(24)11-15)19(14-23(27)30-3)18(16)13-21(20)29-2/h4-8,11-13,19H,9-10,14H2,1-3H3/b8-7+/t19-/m0/s1.
What are the key properties of methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 413.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 8501798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).