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Chemical ID: 6816667

c1ccc2c(c1)c(cc([nH+]2)N3CCN(CC3)c4ccc(cc4)F)C(=O)Nc5ccc6c(c5)CCC6

Chemical ID:

6816667

Name [?]:

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-indan-5-yl-1H-quinoline-4-carboxamide

SMILES [?]:

c1ccc2c(c1)c(cc([nH+]2)N3CCN(CC3)c4ccc(cc4)F)C(=O)Nc5ccc6c(c5)CCC6

InChi [?]:

InChI=1/C29H27FN4O/c30-22-9-12-24(13-10-22)33-14-16-34(17-15-33)28-19-26(25-6-1-2-7-27(25)32-28)29(35)31-23-11-8-20-4-3-5-21(20)18-23/h1-2,6-13,18-19H,3-5,14-17H2,(H,31,35)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,34,35,33,6,3,29,19,21,28,18,22,13,15,12,16,32,8,30,31,20,27,17,5,7,4,9,24,23,26,10,14,11,25/E:(9,10)(12,13)(14,15)(16,17)/rA:35nCCCCCCCCCN+NCCNCCCCCCCCFCONCCCCCCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s20;s7;d24;s24;s26;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₈FN₄O+
All Atoms:	63
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.8991
Area:	687.248
Solvation:	-34.0803
Coulombic:	-31.6664

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	467.557
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.9
LogP (Chemaxon):	7.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value