1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline

C257H359N23O24S8 — CID 162235121

IUPAC1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2O1.O=C1COc2cc3ccccc3cc2N1.O=C1COc2ccccc2N1.O=C1COc2ccccc2O1.O=C1COc2ncccc2N1.O=C1CSc2ccccc2N1.O=C1NCCc2ccccc21.S=C1COc2ccccc2N1.c1cc2c(s1)NCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNN2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCS2
InChIInChI=1S/C12H9NO2.2C9H9NO.C9H8O2.C9H10O.C8H10N2.C8H7NO2.2C8H7NOS.C8H9NO.C8H9NS.C8H9N.C8H6O3.C8H8O2.C8H8O.C8H8S.C7H6N2O2.2C7H8N2.3C7H7NO.2C7H7NS.C7H6OS.C6H7NS.26C2H6/c14-12-7-15-11-6-9-4-2-1-3-8(9)5-10(11)13-12;11-9-8-4-2-1-3-7(8)5-6-10-9;11-9-6-5-7-3-1-2-4-8(7)10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;2*10-8-5-11-7-4-2-1-3-6(7)9-8;11-8-5-10-7-4-2-1-3-6(7)9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;9-8-5-10-6-3-1-2-4-7(6)11-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;10-6-4-11-7-5(9-6)2-1-3-8-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-5(1)2-4-8-6;26*1-2/h1-6H,7H2,(H,13,14);2*1-4H,5-6H2,(H,10,11);1-4H,5-6H2;1-2,4,6H,3,5,7H2;1-4,9-10H,5-6H2;2*1-4H,5H2,(H,9,10);1-4H,5H2,(H,9,11);2*1-4,9H,5-6H2;1-4,9H,5-6H2;1-4H,5H2;1-4H,5-6H2;2*1-4H,5-6H2;1-3H,4H2,(H,9,10);2*1-4,8-9H,5H2;5*1-4,8H,5H2;1-4H,5H2;2,4,7H,1,3H2;26*1-2H3
InChIKeyZVYMOHQAVFUOQB-UHFFFAOYSA-N
MW4411.37 g/mol
LogP67.21
Rot. Bonds

About 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline

1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline (PubChem CID 162235121) has the molecular formula C257H359N23O24S8 and a molecular weight of 4411.37 g/mol. Its IUPAC name is 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Name1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline
PubChem CID162235121
Molecular FormulaC257H359N23O24S8
Molecular Weight4411.37 g/mol
Exact Mass4407.53
IUPAC Name1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2O1.O=C1COc2cc3ccccc3cc2N1.O=C1COc2ccccc2N1.O=C1COc2ccccc2O1.O=C1COc2ncccc2N1.O=C1CSc2ccccc2N1.O=C1NCCc2ccccc21.S=C1COc2ccccc2N1.c1cc2c(s1)NCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNN2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCS2
InChIInChI=1S/C12H9NO2.2C9H9NO.C9H8O2.C9H10O.C8H10N2.C8H7NO2.2C8H7NOS.C8H9NO.C8H9NS.C8H9N.C8H6O3.C8H8O2.C8H8O.C8H8S.C7H6N2O2.2C7H8N2.3C7H7NO.2C7H7NS.C7H6OS.C6H7NS.26C2H6/c14-12-7-15-11-6-9-4-2-1-3-8(9)5-10(11)13-12;11-9-8-4-2-1-3-7(8)5-6-10-9;11-9-6-5-7-3-1-2-4-8(7)10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;2*10-8-5-11-7-4-2-1-3-6(7)9-8;11-8-5-10-7-4-2-1-3-6(7)9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;9-8-5-10-6-3-1-2-4-7(6)11-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;10-6-4-11-7-5(9-6)2-1-3-8-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-5(1)2-4-8-6;26*1-2/h1-6H,7H2,(H,13,14);2*1-4H,5-6H2,(H,10,11);1-4H,5-6H2;1-2,4,6H,3,5,7H2;1-4,9-10H,5-6H2;2*1-4H,5H2,(H,9,10);1-4H,5H2,(H,9,11);2*1-4,9H,5-6H2;1-4,9H,5-6H2;1-4H,5H2;1-4H,5-6H2;2*1-4H,5-6H2;1-3H,4H2,(H,9,10);2*1-4,8-9H,5H2;5*1-4,8H,5H2;1-4H,5H2;2,4,7H,1,3H2;26*1-2H3
InChIKeyZVYMOHQAVFUOQB-UHFFFAOYSA-N
XLogP67.21
TPSA561.79 Ų
H-Bond Donors22
H-Bond Acceptors48
Rotatable Bonds
Heavy Atoms312
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004411.37
LogP ≤ 567.21
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1048

Analyze 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline (CID 162235121) is 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2O1.O=C1COc2cc3ccccc3cc2N1.O=C1COc2ccccc2N1.O=C1COc2ccccc2O1.O=C1COc2ncccc2N1.O=C1CSc2ccccc2N1.O=C1NCCc2ccccc21.S=C1COc2ccccc2N1.c1cc2c(s1)NCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNN2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCS2.
What is the InChIKey of 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline?
The InChIKey is ZVYMOHQAVFUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.2C9H9NO.C9H8O2.C9H10O.C8H10N2.C8H7NO2.2C8H7NOS.C8H9NO.C8H9NS.C8H9N.C8H6O3.C8H8O2.C8H8O.C8H8S.C7H6N2O2.2C7H8N2.3C7H7NO.2C7H7NS.C7H6OS.C6H7NS.26C2H6/c14-12-7-15-11-6-9-4-2-1-3-8(9)5-10(11)13-12;11-9-8-4-2-1-3-7(8)5-6-10-9;11-9-6-5-7-3-1-2-4-8(7)10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;2*10-8-5-11-7-4-2-1-3-6(7)9-8;11-8-5-10-7-4-2-1-3-6(7)9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;9-8-5-10-6-3-1-2-4-7(6)11-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;10-6-4-11-7-5(9-6)2-1-3-8-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-5(1)2-4-8-6;26*1-2/h1-6H,7H2,(H,13,14);2*1-4H,5-6H2,(H,10,11);1-4H,5-6H2;1-2,4,6H,3,5,7H2;1-4,9-10H,5-6H2;2*1-4H,5H2,(H,9,10);1-4H,5H2,(H,9,11);2*1-4,9H,5-6H2;1-4,9H,5-6H2;1-4H,5H2;1-4H,5-6H2;2*1-4H,5-6H2;1-3H,4H2,(H,9,10);2*1-4,8-9H,5H2;5*1-4,8H,5H2;1-4H,5H2;2,4,7H,1,3H2;26*1-2H3.
What are the key properties of 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline?
1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline has a molecular weight of 4411.37 g/mol, XLogP of 67.21, 0 rotatable bonds, 22 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 162235121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).