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Chemical ID: 6474251

c1ccc2c(c1)cccc2c3c4c([nH]n3)OC(=C(C4c5ccc(cc5)OCC(=O)N)C#N)N

Chemical ID:

6474251

Name [?]:

2-[4-[4-amino-3-cyano-9-(1-naphthyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trien-2-yl]phenoxy]acetamide

SMILES [?]:

c1ccc2c(c1)cccc2c3c4c([nH]n3)OC(=C(C4c5ccc(cc5)OCC(=O)N)C#N)N

InChi [?]:

InChI=1/C25H19N5O3/c26-12-19-21(15-8-10-16(11-9-15)32-13-20(27)31)22-23(29-30-25(22)33-24(19)28)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,21H,13,28H2,(H2,27,31)(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,8,6,7,3,9,21,25,22,24,31,27,5,20,23,4,10,18,28,19,12,11,17,13,32,30,33,15,14,29,26,16/E:(8,9)(10,11)/rA:33cCCCCCCCCCCCCCNNOCCCCCCCCCOCCONCNN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;d11s14;s13;s16;d17;s12s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;d28;s28;s18;t31;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉N₅O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.89055
Area:	614.805
Solvation:	-6.47958
Coulombic:	-70.9787

Bond Count [?]

All:	37
Single:	24
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	437.45
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	4.16
LogP (Chemaxon):	3.02

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

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Chemical Mix	Source	External ID	Descriptor	Value