Chemical ID: 6824407

c1ccc2c(c1)cccc2Cn3c4c(c(=O)[nH]c(n4)C(=O)Nc5ccc(cc5)F)nn3
Chemical ID:
6824407
Name [?]:
N-(4-fluorophenyl)-9-(1-naphthylmethyl)-5-oxo-2,4,7,8,9-pentazabicyclo[4.3.0]nona-2,7,10-triene-3-carboxamide
SMILES [?]:
c1ccc2c(c1)cccc2Cn3c4c(c(=O)[nH]c(n4)C(=O)Nc5ccc(cc5)F)nn3
InChi [?]:
InChI=1/C22H15FN6O2/c23-15-8-10-16(11-9-15)24-22(31)19-25-20-18(21(30)26-19)27-28-29(20)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,12H2,(H,24,31)(H,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,9,3,25,27,24,28,11,5,10,26,23,4,14,18,13,15,20,29,22,19,17,30,31,12,16,21/E:(8,9)(10,11)/rA:31nCCCCCCCCCCCNCCCONCNCONCCCCCCFNN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;d13;s14;d15;s15;s17;s13d18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s14;s12d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H15FN6O2
All Atoms:46
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.2142
Area:574.401
Solvation:-4.14581
Coulombic:-60.6093
Bond Count [?]
All:35
Single:22
Double:13
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:414.392
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.88
LogP (Chemaxon):3.59

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Descriptor Annotations

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