ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7005126

CCOc1ccc(cc1OC)C2c3c(nn(c3OC(=C2C#N)N)c4ccccc4)C

Chemical ID:

7005126

Name [?]:

4-amino-2-(4-ethoxy-3-methoxy-phenyl)-9-methyl-7-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

CCOc1ccc(cc1OC)C2c3c(nn(c3OC(=C2C#N)N)c4ccccc4)C

InChi [?]:

InChI=1/C23H22N4O3/c1-4-29-18-11-10-15(12-19(18)28-3)21-17(13-24)22(25)30-23-20(21)14(2)26-27(23)16-8-6-5-7-9-16/h5-12,21H,4,25H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,30,11,2,27,26,28,25,29,6,5,8,21,14,7,24,20,4,9,13,12,19,17,22,23,15,16,10,3,18/E:(6,7)(8,9)/rA:30cCCOCCCCCCOCCCCNNCOCCCNNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;d14;s15;d13s16;s17;s18;s12d19;s20;t21;s19;s16;s24;d25;s26;d27;d24s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₃
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.04702
Area:	615.271
Solvation:	-6.33476
Coulombic:	-47.0924

Bond Count [?]

All:	33
Single:	23
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	402.446
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.97
LogP (Chemaxon):	3.14

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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