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Chemical ID: 6240316
Chemical ID:
6240316
Name [?]:
N-[8-(4-fluorophenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-2,4-dimethoxy-benzamide
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(=O)c3ccc(cc3OC)OC)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H20FN3O3/c1-14-10-11-27-20(12-14)25-21(15-4-6-16(24)7-5-15)22(27)26-23(28)18-9-8-17(29-2)13-19(18)30-3/h4-13H,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,23,21,25,29,26,28,16,15,3,4,7,18,2,24,27,17,14,19,6,9,10,12,30,8,11,5,13,22,20/E:(4,5)(6,7)/rA:30nCCCCNCCNCCNCOCCCCCCOCOCCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s9;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20FN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38981 |
Area: | 608.172 |
Solvation: | -6.8145 |
Coulombic: | -50.0532 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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