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Chemical ID: 7089559

Chemical ID:

7089559

Name [?]:

8-(4-fluorophenyl)-4-methyl-7-(piperazin-1-ylmethyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene

SMILES [?]:

Cc1ccc2nc(c(n2c1)CN3CCNCC3)c4ccc(cc4)F

InChi [?]:

InChI=1/C19H21FN4/c1-14-2-7-18-22-19(15-3-5-16(20)6-4-15)17(24(18)12-14)13-23-10-8-21-9-11-23/h2-7,12,21H,8-11,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,19,23,20,22,4,14,16,13,17,10,11,2,18,21,8,5,7,24,15,6,12,9/E:(3,4)(5,6)(8,9)(10,11)/rA:24nCCCCCNCCNCCNCCNCCCCCCCCF/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁FN₄
All Atoms:	45
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.27327
Area:	504.362
Solvation:	-3.33579
Coulombic:	-29.0648

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	324.395
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.41
LogP (Chemaxon):	3.12

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

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Chemical Mix	Source	External ID	Descriptor	Value