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Chemical ID: 3939148

COc1ccc(cc1)CN2C3CCCC2CC(C3)NC(=O)Nc4ccccc4F

Chemical ID:

3939148

Name [?]:

3-(2-fluorophenyl)-1-[9-[(4-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]non-7-yl]-urea

SMILES [?]:

COc1ccc(cc1)CN2C3CCCC2CC(C3)NC(=O)Nc4ccccc4F

InChi [?]:

InChI=1/C23H28FN3O2/c1-29-20-11-9-16(10-12-20)15-27-18-5-4-6-19(27)14-17(13-18)25-23(28)26-22-8-3-2-7-21(22)24/h2-3,7-12,17-19H,4-6,13-15H2,1H3,(H2,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,26,25,13,12,14,27,24,5,7,4,8,18,16,9,6,17,11,15,3,28,23,20,29,19,22,10,21,2/E:(5,6)(9,10)(11,12)(13,14)(18,19)/rA:29cCOCCCCCCCNCCCCCCCCNCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s15;s16;s11s17;s17;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.1869
Area:	609.381
Solvation:	-4.04761
Coulombic:	-52.6598

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):	3.2

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