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Chemical ID: 7421499

Chemical ID:

7421499

Name [?]:

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-fluorophenyl)-methanone

SMILES [?]:

COc1cc2c(cc1OC)CN(CC2)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C18H18FNO3/c1-22-16-9-13-7-8-20(11-14(13)10-17(16)23-2)18(21)12-3-5-15(19)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,18,22,19,21,14,13,4,7,11,17,5,6,20,3,8,15,23,12,16,2,9/E:(3,4)(5,6)/rA:23nCOCCCCCCOCCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈FNO₃
All Atoms:	41
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	5.98123
Area:	494.888
Solvation:	-6.39098
Coulombic:	-34.9255

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	315.339
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.85
LogP (Chemaxon):	2.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value