1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C197H299N15O10S — CID 158586776

About 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 158586776) has the molecular formula C197H299N15O10S and a molecular weight of 3069.72 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
• PubChem CID: 158586776
• Molecular Formula: C197H299N15O10S
• Molecular Weight: 3069.72 g/mol
• Exact Mass: 3067.31
• IUPAC Name: 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
• SMILES: C=C1Cc2ccccc2N1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1CCc2ccccc2N1.O=C1COc2ccccc2N1.O=C1NCCc2ccccc21.O=c1ccc2ccccc2[nH]1.c1cc2cn[nH]c2cn1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2[nH]ncc2c1
• InChI: InChI=1S/C10H12.2C9H9NO.C9H7NO.C9H9N.2C9H11N.C9H10.C8H7NO2.C8H8O2.C7H5NO.C7H5NS.C7H6O2.2C6H5N3.15C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;11-9-8-4-2-1-3-7(8)5-6-10-9;2*11-9-6-5-7-3-1-2-4-8(7)10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-4-6-5(1)3-8-9-6;1-2-5-4-8-9-6(5)7-3-1;15*1-5(2,3)4/h1-2,5-6H,3-4,7-8H2;2*1-4H,5-6H2,(H,10,11);1-6H,(H,10,11);2-5,10H,1,6H2;1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4-5H,3,6-7H2;1-4H,5H2,(H,9,10);1-4H,5-6H2;2*1-5H;1-4H,5H2;1-4H,(H,8,9);1-4H,(H,7,8,9);15*1-4H3
• InChIKey: HTXSKWVIIIUTBF-UHFFFAOYSA-N
• XLogP: 55.07
• TPSA: 324.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3069.72
LogP ≤ 5	55.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 158586776) is 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is C=C1Cc2ccccc2N1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1CCc2ccccc2N1.O=C1COc2ccccc2N1.O=C1NCCc2ccccc21.O=c1ccc2ccccc2[nH]1.c1cc2cn[nH]c2cn1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2[nH]ncc2c1.

What is the InChIKey of 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The InChIKey is HTXSKWVIIIUTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.2C9H9NO.C9H7NO.C9H9N.2C9H11N.C9H10.C8H7NO2.C8H8O2.C7H5NO.C7H5NS.C7H6O2.2C6H5N3.15C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;11-9-8-4-2-1-3-7(8)5-6-10-9;2*11-9-6-5-7-3-1-2-4-8(7)10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-4-6-5(1)3-8-9-6;1-2-5-4-8-9-6(5)7-3-1;15*1-5(2,3)4/h1-2,5-6H,3-4,7-8H2;2*1-4H,5-6H2,(H,10,11);1-6H,(H,10,11);2-5,10H,1,6H2;1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4-5H,3,6-7H2;1-4H,5H2,(H,9,10);1-4H,5-6H2;2*1-5H;1-4H,5H2;1-4H,(H,8,9);1-4H,(H,7,8,9);15*1-4H3.

What are the key properties of 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 3069.72 g/mol, XLogP of 55.07, 0 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;pentadecakis(2,2-dimethylpropane);2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158586776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).