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Chemical ID: 6840817

C=C1C(C(n2c(nc(n2)c3ccc(cc3)Cl)N1)c4cccc(c4)OCc5ccccc5)C(=O)N

Chemical ID:

6840817

Name [?]:

2-(3-benzyloxyphenyl)-8-(4-chlorophenyl)-4-methylene-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide

SMILES [?]:

C=C1C(C(n2c(nc(n2)c3ccc(cc3)Cl)N1)c4cccc(c4)OCc5ccccc5)C(=O)N

InChi [?]:

InChI=1/C26H22ClN5O2/c1-16-22(24(28)33)23(19-8-5-9-21(14-19)34-15-17-6-3-2-4-7-17)32-26(29-16)30-25(31-32)18-10-12-20(27)13-11-18/h2-14,22-23H,1,15H2,(H2,28,33)(H,29,30,31)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,20,27,31,19,21,11,15,12,14,23,25,2,26,10,18,13,22,3,4,32,8,6,16,34,17,7,9,5,33,24/E:(3,4)(6,7)(10,11)(12,13)/rA:34cCCCCNCNCNCCCCCCClNCCCCCCOCCCCCCCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s13;s2s6;s4;s18;d19;s20;d21;d18s22;s22;s24;s25;s26;d27;s28;d29;d26s30;s3;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂ClN₅O₂
All Atoms:	56
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	12.5192
Area:	697.004
Solvation:	-4.90585
Coulombic:	-60.1251

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	471.938
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	5.32
LogP (Chemaxon):	4.42

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value