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Chemical ID: 5804655

CCN(CC)c1ccc(cc1)C2c3c(n[nH]c3OC(=C2C#N)N)c4ccccc4

Chemical ID:

5804655

Name [?]:

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

SMILES [?]:

CCN(CC)c1ccc(cc1)C2c3c(n[nH]c3OC(=C2C#N)N)c4ccccc4

InChi [?]:

InChI=1/C23H23N5O/c1-3-28(4-2)17-12-10-15(11-13-17)19-18(14-24)22(25)29-23-20(19)21(26-27-23)16-8-6-5-7-9-16/h5-13,19H,3-4,25H2,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,27,26,28,25,29,8,10,7,11,21,9,24,6,20,12,13,14,19,17,22,23,15,16,3,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:29cCCNCCCCCCCCCCCNNCOCCCNNCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s15;d13s16;s17;s18;s12d19;s20;t21;s19;s14;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₅O
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.951
Area:	569.07
Solvation:	-3.27574
Coulombic:	-45.5977

Bond Count [?]

All:	32
Single:	22
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	385.462
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.38
LogP (Chemaxon):	4.54

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