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Chemical ID: 3938139

COc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3Cc4ccc(cc4)F

Chemical ID:

3938139

Name [?]:

3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-7-yl]-1-(4-methoxyphenyl)-urea

SMILES [?]:

COc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3Cc4ccc(cc4)F

InChi [?]:

InChI=1/C23H28FN3O2/c1-29-22-11-9-18(10-12-22)25-23(28)26-19-13-20-3-2-4-21(14-19)27(20)15-16-5-7-17(24)8-6-16/h5-12,19-21H,2-4,13-15H2,1H3,(H2,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,24,28,25,27,5,7,4,8,14,20,22,23,26,6,13,15,19,3,10,29,9,12,21,11,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)/rA:29cCOCCCCCCNCONCCCCCCCCNCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s13s19;s15s19;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈FN₃O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	10.814
Area:	608.716
Solvation:	-4.40387
Coulombic:	-51.3918

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	397.486
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.04
LogP (Chemaxon):	3.85

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