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Chemical ID: 3947396
Chemical ID:
3947396
Name [?]:
N-(1,1-dimethylpropyl)-5-[(4-fluorophenyl)methyl]-3,3-dimethyl-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide
SMILES [?]:
CCC(C)(C)NC(=O)c1ccc2c(c1)N(C(=O)C(O2)(C)C)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C23H27FN2O3/c1-6-22(2,3)25-20(27)16-9-12-19-18(13-16)26(21(28)23(4,5)29-19)14-15-7-10-17(24)11-8-15/h7-13H,6,14H2,1-5H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,4,5,20,21,2,24,28,10,25,27,11,14,22,23,9,26,13,12,7,16,3,18,29,6,15,8,17,19/E:(2,3)(4,5)(7,8)(10,11)/rA:29nCCCCCNCOCCCCCCNCOCOCCCCCCCCCF/rB:s1;s2;s3;s3;s3;s6;d7;s7;s9;d10;s11;d12;d9s13;s13;s15;d16;s16;s12s18;s18;s18;s15;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27FN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1245 |
Area: | 599.538 |
Solvation: | -3.86392 |
Coulombic: | -52.8377 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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