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Chemical ID: 3938191
Chemical ID:
3938191
Name [?]:
methyl 4-benzyl-2-(4-fluorophenyl)-7-methyl-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylate
SMILES [?]:
CN1C(=O)C2C(NC(C2C1=O)(Cc3ccccc3)C(=O)OC)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H21FN2O4/c1-25-19(26)16-17(20(25)27)22(21(28)29-2,12-13-6-4-3-5-7-13)24-18(16)14-8-10-15(23)11-9-14/h3-11,16-18,24H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,16,15,17,14,18,24,28,25,27,12,13,23,26,5,9,6,3,10,19,8,29,7,2,4,11,20,21/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCNCOCCNCCCOCCCCCCCCOOCCCCCCCF/rB:s1;s2;d3;s3;s5;s6;s7;s5s8;s2s9;d10;s8;s12;s13;d14;s15;d16;d13s17;s8;d19;s19;s21;s6;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21FN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.78894 |
Area: | 555.296 |
Solvation: | -5.09346 |
Coulombic: | -56.2198 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.65 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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