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Chemical ID: 6329077

CCCCc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)N4CCN(CC4)c5ccccc5F

Chemical ID:

6329077

Name [?]:

[6-bromo-2-(4-butylphenyl)-4-quinolyl]-[4-(2-fluorophenyl)piperazin-1-yl]-methanone

SMILES [?]:

CCCCc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)N4CCN(CC4)c5ccccc5F

InChi [?]:

InChI=1/C30H29BrFN3O/c1-2-3-6-21-9-11-22(12-10-21)28-20-25(24-19-23(31)13-14-27(24)33-28)30(36)35-17-15-34(16-18-35)29-8-5-4-7-26(29)32/h4-5,7-14,19-20H,2-3,6,15-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,33,32,4,34,31,6,10,7,9,17,18,26,28,25,29,15,12,5,8,16,14,13,35,19,11,30,22,21,36,20,27,24,23/E:(9,10)(11,12)(15,16)(17,18)/rA:36nCCCCCCCCCCCCCCCCCCCNBrCONCCNCCCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;s24;s25;s26;s27;s24s28;s27;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₉BrFN₃O
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.792
Area:	753.375
Solvation:	-4.04235
Coulombic:	-36.5612

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	546.473
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	8.51
LogP (Chemaxon):	7.91

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