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Chemical ID: 4175877

Chemical ID:

4175877

Name [?]:

3,4-dihydro-1H-isoquinolin-2-yl-(2,6-dimethoxyphenyl)-methanone

SMILES [?]:

COc1cccc(c1C(=O)N2CCc3ccccc3C2)OC

InChi [?]:

InChI=1/C18H19NO3/c1-21-15-8-5-9-16(22-2)17(15)18(20)19-11-10-13-6-3-4-7-14(13)12-19/h3-9H,10-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,16,17,5,15,18,4,6,13,12,20,14,19,3,7,8,9,11,10,2,21/E:(1,2)(8,9)(15,16)(21,22)/rA:22nCOCCCCCCCONCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	6.86191
Area:	479.07
Solvation:	-5.11484
Coulombic:	-32.2846

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.348
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.95
LogP (Chemaxon):	2.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value