Chemical ID: 6044837

CC(C)CN1CC2=C(C1=O)C(NC(=O)N2C)c3cccc(c3)OC
Chemical ID:
6044837
Name [?]:
8-isobutyl-5-(3-methoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CC(C)CN1CC2=C(C1=O)C(NC(=O)N2C)c3cccc(c3)OC
InChi [?]:
InChI=1/C18H23N3O3/c1-11(2)9-21-10-14-15(17(21)22)16(19-18(23)20(14)3)12-6-5-7-13(8-12)24-4/h5-8,11,16H,9-10H2,1-4H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,3,16,24,19,18,20,22,4,6,2,17,21,7,8,11,9,13,12,15,5,10,14,23/E:(1,2)/rA:24cCCCCNCCCCOCNCONCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s5s8;d9;s8;s11;s12;d13;s7s13;s15;s11;s17;d18;s19;d20;d17s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H23N3O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:8.94975
Area:520.643
Solvation:-4.06632
Coulombic:-54.4627
Bond Count [?]
All:26
Single:20
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:329.394
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.12
LogP (Chemaxon):0.51

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Descriptor Annotations

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