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Chemical ID: 7097364

c1ccc(cc1)CC(=O)N2CCN(CC2)c3c4c(c(ns4)c5ccc(cc5)F)ncn3

Chemical ID:

7097364

Name [?]:

1-[4-[7-(4-fluorophenyl)-9-thia-3,5,8-triazabicyclo[4.3.0]nona-2,4,7,10-tetraen-2-yl]piperazin-1-yl]-2-phenyl-ethanone

SMILES [?]:

c1ccc(cc1)CC(=O)N2CCN(CC2)c3c4c(c(ns4)c5ccc(cc5)F)ncn3

InChi [?]:

InChI=1/C23H20FN5OS/c24-18-8-6-17(7-9-18)20-21-22(31-27-20)23(26-15-25-21)29-12-10-28(11-13-29)19(30)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,23,27,24,26,11,15,12,14,7,30,4,22,25,8,19,18,17,16,28,29,31,20,10,13,9,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCCCCCONCCNCCCCCCNSCCCCCCFNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;s18;d29;d16s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀FN₅OS
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4053
Area:	635.109
Solvation:	-4.47241
Coulombic:	-42.0072

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	433.502
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.05
LogP (Chemaxon):	4.46

Name Annotations

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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