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Chemical ID: 5875363

CCCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3C)C(=O)c4cccc(c4)F

Chemical ID:

5875363

Name [?]:

3-fluoro-N-[1-[3-(o-tolyl)-4-oxo-quinazolin-2-yl]ethyl]-N-pentyl-benzamide

SMILES [?]:

CCCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3C)C(=O)c4cccc(c4)F

InChi [?]:

InChI=1/C29H30FN3O2/c1-4-5-10-18-32(28(34)22-13-11-14-23(30)19-22)21(3)27-31-25-16-8-7-15-24(25)29(35)33(27)26-17-9-6-12-20(26)2/h6-9,11-17,19,21H,4-5,10,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,8,2,3,23,14,13,22,4,31,24,30,32,15,12,21,5,34,25,7,29,33,16,11,20,9,27,17,35,10,6,19,28,18/rA:35cCCCCCNCCCNCCCCCCCONCCCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s7;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;s20;d21;s22;d23;d20s24;s25;s6;d27;s27;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀FN₃O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9787
Area:	672.498
Solvation:	-3.83373
Coulombic:	-46.3552

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	471.566
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.5
LogP (Chemaxon):	6.23

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

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Chemical Mix	Source	External ID	Descriptor	Value