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Chemical ID: 4810072

CCCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(cc4)OCC(=O)N)C#N)N

Chemical ID:

4810072

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(cc4)OCC(=O)N)C#N)N

InChi [?]:

InChI=1/C24H23N5O4/c1-2-11-31-16-9-5-15(6-10-16)22-21-20(18(12-25)23(27)33-24(21)29-28-22)14-3-7-17(8-4-14)32-13-19(26)30/h3-10,20H,2,11,13,27H2,1H3,(H2,26,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,21,25,7,9,22,24,6,10,3,31,27,20,8,5,23,18,28,19,12,11,17,13,32,30,33,15,14,29,4,26,16/E:(3,4)(5,6)(7,8)(9,10)/rA:33cCCCOCCCCCCCCCNNOCCCCCCCCCOCCONCNN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;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:	C₂₄H₂₃N₅O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	9.12204
Area:	655.902
Solvation:	-7.27551
Coulombic:	-77.3202

Bond Count [?]

All:	36
Single:	25
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.471
H-Bond Donors:	4
H-Bond Acceptors:	7
XLogP:	3.59
LogP (Chemaxon):	2.57

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