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Chemical ID: 3939341

c1ccc(cc1)C(=O)NC2CC3CCCC(C2)N3C(=O)Nc4ccc(cc4)F

Chemical ID:

3939341

Name [?]:

7-benzamido-N,N-bis(7-benzamido-9-azabicyclo[3.3.1]non-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

SMILES [?]:

c1ccc(cc1)C(=O)NC2CC3CCCC(C2)N3C(=O)Nc4ccc(cc4)F

InChi [?]:

InChI=1/C22H24FN3O2/c23-16-9-11-17(12-10-16)25-22(28)26-19-7-4-8-20(26)14-18(13-19)24-21(27)15-5-2-1-3-6-15/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2,(H,24,27)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,14,3,5,13,15,24,26,23,27,11,17,4,25,22,10,12,16,7,19,28,9,21,18,8,20/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)/rA:28cCCCCCCCONCCCCCCCCNCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s14;s15;s10s16;s12s16;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄FN₃O₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	10.818
Area:	585.896
Solvation:	-3.82938
Coulombic:	-56.9026

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	381.443
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.92
LogP (Chemaxon):	3.36

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