Chemical ID: 5874642

CCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)c4cccc(c4)F
Chemical ID:
5874642
Name [?]:
N-[1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]propyl]-3-fluoro-N-propyl-benzamide
SMILES [?]:
CCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C29H30FN3O3/c1-4-18-32(28(34)20-10-9-11-21(30)19-20)26(5-2)27-31-25-13-8-7-12-24(25)29(35)33(27)22-14-16-23(17-15-22)36-6-3/h7-17,19,26H,4-6,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,27,2,6,26,13,12,32,31,33,14,11,20,24,21,23,3,35,30,34,19,22,15,10,5,8,28,16,36,9,4,18,29,17,25/E:(14,15)(16,17)/rA:36cCCCNCCCCNCCCCCCCONCCCCCCOCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s4;d28;s28;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30FN3O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.2534
Area:686.679
Solvation:-4.91359
Coulombic:-53.3978
Bond Count [?]
All:39
Single:27
Double:12
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:487.565
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.84
LogP (Chemaxon):5.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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