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Chemical ID: 3939149
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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Experimental Annotations
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Descriptor Annotations
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