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Chemical ID: 5777785

CCOc1ccccc1C2c3c(n[nH]c3OC(=C2C#N)N)c4ccc(c(c4)OC)OC

Chemical ID:

5777785

Name [?]:

4-amino-9-(3,4-dimethoxyphenyl)-2-(2-ethoxyphenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

CCOc1ccccc1C2c3c(n[nH]c3OC(=C2C#N)N)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C23H22N4O4/c1-4-30-16-8-6-5-7-14(16)19-15(12-24)22(25)31-23-20(19)21(26-27-23)13-9-10-17(28-2)18(11-13)29-3/h5-11,19H,4,25H2,1-3H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,31,29,2,7,6,8,5,23,24,27,19,22,9,18,4,25,26,10,11,12,17,15,20,21,13,14,30,28,3,16/rA:31cCCOCCCCCCCCCNNCOCCCNNCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s13;d11s14;s15;s16;s10d17;s18;t19;s17;s12;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	7.90484
Area:	583.451
Solvation:	-6.68144
Coulombic:	-59.6617

Bond Count [?]

All:	34
Single:	24
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.445
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.23
LogP (Chemaxon):	3.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value