azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)

C239H384N30O10S6 — CID 162089695

IUPACazetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)
SMILESC1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=NNCC1.C1CN1.C1CNC1.C1CNCCNC1.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=C1NCCN1.O=S1(=O)CCNc2ccccc21.O=S1(=O)CCNc2ccccc21.O=S1CCNc2ccccc21.O=S1CCNc2ccccc21.O=c1[nH]cc[nH]1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCCS2
InChIInChI=1S/2C9H11N.4C9H9N.2C9H11N.2C8H9NO2S.2C8H9NOS.2C8H9NO.2C8H9NS.4C8H9N.C5H12N2.C3H6N2O.C3H4N2O.C3H6N2.C3H7N.C2H5N.26C2H6/c6*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*10-12(11)6-5-9-7-3-1-2-4-8(7)12;2*10-11-6-5-9-7-3-1-2-4-8(7)11;4*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-5-7-3-1;2*6-3-4-1-2-5-3;1-2-4-5-3-1;1-2-4-3-1;1-2-3-1;26*1-2/h2*1-2,4,6,10H,3,5,7H2;4*1-6,10H,7H2;2*1-4,10H,5-7H2;2*1-4,9H,5-6H2;2*1-4,9H,5-6H2;4*1-4,9H,5-6H2;4*1-4,9H,5-6H2;6-7H,1-5H2;1-2H2,(H2,4,5,6);1-2H,(H2,4,5,6);2,5H,1,3H2;4H,1-3H2;3H,1-2H2;26*1-2H3
InChIKeyZDKZDMSIBQCDQC-UHFFFAOYSA-N
MW4030.30 g/mol
LogP57.53
Rot. Bonds

About azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)

azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline) (PubChem CID 162089695) has the molecular formula C239H384N30O10S6 and a molecular weight of 4030.30 g/mol. Its IUPAC name is azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline).

Molecular Properties

Compound Nameazetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)
PubChem CID162089695
Molecular FormulaC239H384N30O10S6
Molecular Weight4030.30 g/mol
Exact Mass4026.88
IUPAC Nameazetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)
SMILESC1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=NNCC1.C1CN1.C1CNC1.C1CNCCNC1.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=C1NCCN1.O=S1(=O)CCNc2ccccc21.O=S1(=O)CCNc2ccccc21.O=S1CCNc2ccccc21.O=S1CCNc2ccccc21.O=c1[nH]cc[nH]1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCCS2
InChIInChI=1S/2C9H11N.4C9H9N.2C9H11N.2C8H9NO2S.2C8H9NOS.2C8H9NO.2C8H9NS.4C8H9N.C5H12N2.C3H6N2O.C3H4N2O.C3H6N2.C3H7N.C2H5N.26C2H6/c6*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*10-12(11)6-5-9-7-3-1-2-4-8(7)12;2*10-11-6-5-9-7-3-1-2-4-8(7)11;4*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-5-7-3-1;2*6-3-4-1-2-5-3;1-2-4-5-3-1;1-2-4-3-1;1-2-3-1;26*1-2/h2*1-2,4,6,10H,3,5,7H2;4*1-6,10H,7H2;2*1-4,10H,5-7H2;2*1-4,9H,5-6H2;2*1-4,9H,5-6H2;4*1-4,9H,5-6H2;4*1-4,9H,5-6H2;6-7H,1-5H2;1-2H2,(H2,4,5,6);1-2H,(H2,4,5,6);2,5H,1,3H2;4H,1-3H2;3H,1-2H2;26*1-2H3
InChIKeyZDKZDMSIBQCDQC-UHFFFAOYSA-N
XLogP57.53
TPSA533.68 Ų
H-Bond Donors29
H-Bond Acceptors38
Rotatable Bonds
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004030.30
LogP ≤ 557.53
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline) with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1-methylidene-2,3-dihydro-1λ6,4λ6-benzodithiine 1,4,4-trioxide;1,2,3,4-tetrahydroquinoxaline
CID 160681902
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene 1,1-dioxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 159126245
azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one)
CID 159737123
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 157350991
4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione
CID 159496522
1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline
CID 162223926
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 157468410
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);1,3-dihydro-2-benzothiophene 2,2-dioxide;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;bis(2,3-dihydro-1-benzothiophene 1-oxide);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)
CID 163791188
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);1,3-dihydro-2-benzothiophene 2,2-dioxide;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;bis(2,3-dihydro-1-benzothiophene 1-oxide);2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
CID 159917083
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);1,3-dihydro-2-benzothiophene 2,2-dioxide;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;bis(2,3-dihydro-1-benzothiophene 1-oxide);2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;bis(3,4-dihydro-2H-thiochromene);bis(3,4-dihydro-2H-thiochromene 1,1-dioxide);bis(3,4-dihydro-2H-thiochromene 1-oxide);1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
CID 158961576
2,3-dihydro-1H-indole;1,2,3,4-tetrahydroisoquinoline
CID 159567822
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
CID 158275157

Frequently Asked Questions

What is the IUPAC name of azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)?
The IUPAC name of azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline) (CID 162089695) is azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline).
What is the SMILES notation for azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)?
The canonical SMILES for azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline) is C1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=Cc2ccccc2NC1.C1=NNCC1.C1CN1.C1CNC1.C1CNCCNC1.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=C1NCCN1.O=S1(=O)CCNc2ccccc21.O=S1(=O)CCNc2ccccc21.O=S1CCNc2ccccc21.O=S1CCNc2ccccc21.O=c1[nH]cc[nH]1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCCS2.
What is the InChIKey of azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)?
The InChIKey is ZDKZDMSIBQCDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.4C9H9N.2C9H11N.2C8H9NO2S.2C8H9NOS.2C8H9NO.2C8H9NS.4C8H9N.C5H12N2.C3H6N2O.C3H4N2O.C3H6N2.C3H7N.C2H5N.26C2H6/c6*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*10-12(11)6-5-9-7-3-1-2-4-8(7)12;2*10-11-6-5-9-7-3-1-2-4-8(7)11;4*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-5-7-3-1;2*6-3-4-1-2-5-3;1-2-4-5-3-1;1-2-4-3-1;1-2-3-1;26*1-2/h2*1-2,4,6,10H,3,5,7H2;4*1-6,10H,7H2;2*1-4,10H,5-7H2;2*1-4,9H,5-6H2;2*1-4,9H,5-6H2;4*1-4,9H,5-6H2;4*1-4,9H,5-6H2;6-7H,1-5H2;1-2H2,(H2,4,5,6);1-2H,(H2,4,5,6);2,5H,1,3H2;4H,1-3H2;3H,1-2H2;26*1-2H3.
What are the key properties of azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline)?
azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline) has a molecular weight of 4030.30 g/mol, XLogP of 57.53, 0 rotatable bonds, 29 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;aziridine;1,4-diazepane;bis(3,4-dihydro-2H-1,4-benzothiazine);bis(3,4-dihydro-2H-1,4-benzoxazine);1,3-dihydroimidazol-2-one;bis(2,3-dihydro-1H-indole);bis(2,3-dihydro-1H-isoindole);bis(3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide);bis(3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide);4,5-dihydro-1H-pyrazole;tetrakis(1,2-dihydroquinoline);ethane;imidazolidin-2-one;bis(1,2,3,4-tetrahydroisoquinoline);bis(1,2,3,4-tetrahydroquinoline) is sourced from PubChem (CID 162089695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).