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Chemical ID: 7165315

COc1cc(cc(c1O)OC)C2c3c(nn(c3OC(=C2C#N)N)c4ccccc4)c5ccco5

Chemical ID:

7165315

Name [?]:

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

SMILES [?]:

COc1cc(cc(c1O)OC)C2c3c(nn(c3OC(=C2C#N)N)c4ccccc4)c5ccco5

InChi [?]:

InChI=1/C25H20N4O5/c1-31-18-11-14(12-19(32-2)23(18)30)20-16(13-26)24(27)34-25-21(20)22(17-9-6-10-33-17)28-29(25)15-7-4-3-5-8-15/h3-12,20,30H,27H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,27,26,28,32,25,29,31,33,4,6,21,5,24,20,30,3,7,12,13,14,8,19,17,22,23,15,16,9,2,10,34,18/E:(1,2)(4,5)(7,8)(11,12)(18,19)(31,32)/rA:34cCOCCCCCCOOCCCCNNCOCCCNNCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s5;s12;s13;d14;s15;d13s16;s17;s18;s12d19;s20;t21;s19;s16;s24;d25;s26;d27;d24s28;s14;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀N₄O₅
All Atoms:	54
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	8.51507
Area:	631.072
Solvation:	-7.26173
Coulombic:	-71.2209

Bond Count [?]

All:	38
Single:	26
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	456.45
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.82
LogP (Chemaxon):	3.38

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