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Chemical ID: 4648173

COc1ccc2ccccc2c1C3c4c(n[nH]c4OC(=C3C#N)N)c5ccccc5

Chemical ID:

4648173

Name [?]:

4-amino-2-(2-methoxy-1-naphthyl)-9-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

COc1ccc2ccccc2c1C3c4c(n[nH]c4OC(=C3C#N)N)c5ccccc5

InChi [?]:

InChI=1/C24H18N4O2/c1-29-18-12-11-14-7-5-6-10-16(14)19(18)20-17(13-25)23(26)30-24-21(20)22(27-28-24)15-8-3-2-4-9-15/h2-12,20H,26H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,8,9,7,26,30,10,5,4,22,6,25,11,21,3,12,13,14,15,20,18,23,24,16,17,2,19/E:(3,4)(8,9)/rA:30cCOCCCCCCCCCCCCCNNCOCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s12;s13;s14;d15;s16;d14s17;s18;s19;s13d20;s21;t22;s20;s15;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₈N₄O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.30382
Area:	529.559
Solvation:	-3.93515
Coulombic:	-47.3449

Bond Count [?]

All:	34
Single:	22
Double:	11
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	394.425
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.51
LogP (Chemaxon):	4.34

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

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

Chemical Mix	Source	External ID	Descriptor	Value