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Chemical ID: 5930663
Chemical ID:
5930663
Name [?]:
[2-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 2-fluorobenzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4F
InChi [?]:
InChI=1/C29H32FN3O2/c1-19-15-16-33-24(17-19)31-25(26(33)32-29(5,6)18-28(2,3)4)21-12-8-10-14-23(21)35-27(34)20-11-7-9-13-22(20)30/h7-17,32H,18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,31,22,32,23,30,21,33,24,3,4,7,15,2,29,20,34,25,6,9,10,27,16,12,35,8,11,5,28,26/E:(2,3,4)(5,6)/rA:35nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32FN3O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7736 |
Area: | 643.628 |
Solvation: | -3.31714 |
Coulombic: | -49.8434 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 473.582 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 8.44 |
LogP (Chemaxon): | 7.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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