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Chemical ID: 3939148
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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Experimental Annotations
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Descriptor Annotations
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