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Chemical ID: 5877696

CCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)CC)C(=O)c4ccc(cc4)F

Chemical ID:

5877696

Name [?]:

N-butyl-N-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-4-fluoro-benzamide

SMILES [?]:

CCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)CC)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C30H32FN3O2/c1-4-7-20-33(29(35)22-14-16-23(31)17-15-22)27(6-3)28-32-26-11-9-8-10-25(26)30(36)34(28)24-18-12-21(5-2)13-19-24/h8-19,27H,4-7,20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,27,8,2,26,7,3,14,13,15,12,22,24,31,35,32,34,21,25,4,23,30,33,20,16,11,6,9,28,17,36,10,5,19,29,18/E:(12,13)(14,15)(16,17)(18,19)/rA:36cCCCCNCCCCNCCCCCCCONCCCCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s6;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;s20;d21;s22;d23;d20s24;s23;s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂FN₃O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6993
Area:	693.298
Solvation:	-3.63313
Coulombic:	-47.6353

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.592
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.97
LogP (Chemaxon):	6.7

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value