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Chemical ID: 3939149

COc1ccc(cc1)CN2C3CCCC2CC(C3)NC(=O)Nc4cccc(c4)F

Chemical ID:

3939149

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)CN2C3CCCC2CC(C3)NC(=O)Nc4cccc(c4)F

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,25,13,26,24,12,14,5,7,4,8,28,18,16,9,6,27,23,17,11,15,3,20,29,22,19,10,21,2/E:(6,7)(8,9)(10,11)(13,14)(20,21)/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.7776
Area:	611.866
Solvation:	-4.51901
Coulombic:	-51.3732

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