1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C77H74N4O10S — CID 158236025

About 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 158236025) has the molecular formula C77H74N4O10S and a molecular weight of 1247.52 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
• PubChem CID: 158236025
• Molecular Formula: C77H74N4O10S
• Molecular Weight: 1247.52 g/mol
• Exact Mass: 1246.51
• IUPAC Name: 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
• SMILES: c1cc2c3c(c1)OCCN3CCC2.c1cc2c3c(ccnc3c1)CCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C11H13NO.C11H9NO.C9H10O.C8H9NO.C8H8O2.C8H8O.C8H6O.C7H5NS.C7H6O2/c1-3-9-4-2-6-12-7-8-13-10(5-1)11(9)12;1-2-9-11-8(4-6-12-9)5-7-13-10(11)3-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7/h1,3,5H,2,4,6-8H2;1-4,6H,5,7H2;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H,5H2
• InChIKey: GEYWKXJTDALXCY-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 137.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.52
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 158236025) is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is c1cc2c3c(c1)OCCN3CCC2.c1cc2c3c(ccnc3c1)CCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The InChIKey is GEYWKXJTDALXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C11H9NO.C9H10O.C8H9NO.C8H8O2.C8H8O.C8H6O.C7H5NS.C7H6O2/c1-3-9-4-2-6-12-7-8-13-10(5-1)11(9)12;1-2-9-11-8(4-6-12-9)5-7-13-10(11)3-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7/h1,3,5H,2,4,6-8H2;1-4,6H,5,7H2;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H,5H2.

What are the key properties of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 1247.52 g/mol, XLogP of 16.73, 0 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 158236025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).