Chemical ID: 6875296

CCCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)F
Chemical ID:
6875296
Name [?]:
butyl 2-[7-(4-fluorophenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H21FN2O3S/c1-4-5-10-26-20(25)12(2)23-11-22-18-17(19(23)24)16(13(3)27-18)14-6-8-15(21)9-7-14/h6-9,11-12H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,20,2,3,22,26,23,25,4,11,8,18,21,24,17,14,13,15,6,27,12,10,16,7,5,19/E:(6,7)(8,9)/rA:27cCCCCOCOCCNCNCCCOCCSCCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;s8;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s17;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21FN2O3S
All Atoms:48
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.4204
Area:595.844
Solvation:-3.47566
Coulombic:-46.4784
Bond Count [?]
All:29
Single:21
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:388.457
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.64
LogP (Chemaxon):4.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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