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Chemical ID: 3938139
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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Experimental Annotations
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Descriptor Annotations
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