Chemical ID: 3938191

CN1C(=O)C2C(NC(C2C1=O)(Cc3ccccc3)C(=O)OC)c4ccc(cc4)F
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

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Descriptor Annotations

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