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Chemical ID: 3918402
Chemical ID:
3918402
Name [?]:
8-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NCc3ccc(cc3)F)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C23H22FN3O2/c1-15-10-11-27-21(12-15)26-22(17-6-9-19(28-2)20(13-17)29-3)23(27)25-14-16-4-7-18(24)8-5-16/h4-13,25H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,14,18,21,15,17,22,3,4,7,25,12,2,13,20,16,23,24,6,9,10,19,11,8,5,28,26/E:(4,5)(7,8)/rA:29nCCCCNCCNCCNCCCCCCCFCCCCCCOCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s9;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22FN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.96337 |
Area: | 606.023 |
Solvation: | -6.18721 |
Coulombic: | -42.528 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.87 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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