Chemical ID: 7436054

CC1(CC2=C(C(=O)C1)C3(c4ccccc4NC3=O)C(=C(N2c5cccc(c5)F)N)C#N)C
Chemical ID:
7436054
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(=O)C1)C3(c4ccccc4NC3=O)C(=C(N2c5cccc(c5)F)N)C#N)C
InChi [?]:
InChI=1/C25H21FN4O2/c1-24(2)11-19-21(20(31)12-24)25(16-8-3-4-9-18(16)29-23(25)32)17(13-27)22(28)30(19)15-7-5-6-14(26)10-15/h3-10H,11-12,28H2,1-2H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,32,12,13,24,25,23,11,14,27,3,8,30,26,22,10,19,15,4,6,5,20,17,2,9,28,31,29,16,21,7,18/E:(1,2)/rA:32cCCCCCCOCCCCCCCCNCOCCNCCCCCCFNCNC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s9;d19;s4s20;s21;s22;d23;s24;d25;d22s26;s26;s20;s19;t30;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H21FN4O2
All Atoms:53
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.0929
Area:572.603
Solvation:-4.22221
Coulombic:-57.3401
Bond Count [?]
All:36
Single:25
Double:10
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:428.458
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:4.16
LogP (Chemaxon):3.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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