(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one

C19H17Cl2FN2O3 — CID 59526486

IUPAC(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one
SMILESCOc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)/C=C/c1ccc(F)cn1)CC2
InChIInChI=1S/C19H17Cl2FN2O3/c1-26-18-16(20)13-7-8-24(10-14(13)17(21)19(18)27-2)15(25)6-5-12-4-3-11(22)9-23-12/h3-6,9H,7-8,10H2,1-2H3/b6-5+
InChIKeyKKKXSZGCJISDDA-AATRIKPKSA-N
MW411.26 g/mol
LogP4.14
Rot. Bonds4

About (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one

(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one (PubChem CID 59526486) has the molecular formula C19H17Cl2FN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one
PubChem CID59526486
Molecular FormulaC19H17Cl2FN2O3
Molecular Weight411.26 g/mol
Exact Mass410.06
IUPAC Name(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one
SMILESCOc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)/C=C/c1ccc(F)cn1)CC2
InChIInChI=1S/C19H17Cl2FN2O3/c1-26-18-16(20)13-7-8-24(10-14(13)17(21)19(18)27-2)15(25)6-5-12-4-3-11(22)9-23-12/h3-6,9H,7-8,10H2,1-2H3/b6-5+
InChIKeyKKKXSZGCJISDDA-AATRIKPKSA-N
XLogP4.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
CID 59526483
(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 59526501
(Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 59526492
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 68516173
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-pyridinyl)prop-2-en-1-one
CID 59526484
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one
CID 68508197
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one
CID 59526487
(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone
CID 146294783
(E)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one
CID 154860830
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 2466832
(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride
CID 18797679
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
CID 68511816

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one (CID 59526486) is (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one is COc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)/C=C/c1ccc(F)cn1)CC2.
What is the InChIKey of (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one?
The InChIKey is KKKXSZGCJISDDA-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O3/c1-26-18-16(20)13-7-8-24(10-14(13)17(21)19(18)27-2)15(25)6-5-12-4-3-11(22)9-23-12/h3-6,9H,7-8,10H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one?
(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one has a molecular weight of 411.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 59526486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).