1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline

C172H187N35O9S2 — CID 159104145

About 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline (PubChem CID 159104145) has the molecular formula C172H187N35O9S2 and a molecular weight of 2952.76 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline
• PubChem CID: 159104145
• Molecular Formula: C172H187N35O9S2
• Molecular Weight: 2952.76 g/mol
• Exact Mass: 2950.47
• IUPAC Name: 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline
• SMILES: C1CC2CCC1C2.c1cc2c(cn1)CCCN2.c1cc2c(nn1)NCCC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CNCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2c(c1)OCCN2.c1cnc2c(n1)CCCN2.c1ncc2c(n1)NCCC2
• InChI: InChI=1S/C9H12N2.C9H11N.2C8H10N2.C8H9NO.C8H9N.C8H7N.C8H8O2.C8H6O.C8H6S.4C7H9N3.2C7H8N2O.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C7H12.C6H5N3/c1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-10-7(6)8-4-1;1-2-6-4-8-5-10-7(6)9-3-1;2*1-2-6-7(9-3-1)10-5-4-8-6;2*1-2-6-7(8-3-1)9-4-5-10-6;1-2-6-3-5-9-7(6)8-4-1;4*1-2-4-7-6(3-1)8-5-9-7;1-2-7-4-3-6(1)5-7;1-2-4-6-5(3-1)7-9-8-6/h3,5,7H,1-2,4,6H2,(H,10,11);1-2,4,6,10H,3,5,7H2;1,3,5H,2,4,6H2,(H,9,10);3,5-6,10H,1-2,4H2;1-4,9H,5-6H2;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2*1-6H;3,5H,1-2,4H2,(H,8,10);4-5H,1-3H2,(H,8,9,10);4-5H,1-3H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);2*1-3H,4-5H2,(H,8,9);1-2,4H,3,5H2,(H,8,9);1-5H,(H,8,9);2*1-5H;1-4H,5H2;6-7H,1-5H2;1-4H,(H,7,8,9)
• InChIKey: KDQVYTXYPMFMFD-UHFFFAOYSA-N
• XLogP: 35.00
• TPSA: 538.70 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2952.76
LogP ≤ 5	35.00
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline (CID 159104145) is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline is C1CC2CCC1C2.c1cc2c(cn1)CCCN2.c1cc2c(nn1)NCCC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CNCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2c(c1)OCCN2.c1cnc2c(n1)CCCN2.c1ncc2c(n1)NCCC2.

What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline?

The InChIKey is KDQVYTXYPMFMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C9H11N.2C8H10N2.C8H9NO.C8H9N.C8H7N.C8H8O2.C8H6O.C8H6S.4C7H9N3.2C7H8N2O.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C7H12.C6H5N3/c1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-10-7(6)8-4-1;1-2-6-4-8-5-10-7(6)9-3-1;2*1-2-6-7(9-3-1)10-5-4-8-6;2*1-2-6-7(8-3-1)9-4-5-10-6;1-2-6-3-5-9-7(6)8-4-1;4*1-2-4-7-6(3-1)8-5-9-7;1-2-7-4-3-6(1)5-7;1-2-4-6-5(3-1)7-9-8-6/h3,5,7H,1-2,4,6H2,(H,10,11);1-2,4,6,10H,3,5,7H2;1,3,5H,2,4,6H2,(H,9,10);3,5-6,10H,1-2,4H2;1-4,9H,5-6H2;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2*1-6H;3,5H,1-2,4H2,(H,8,10);4-5H,1-3H2,(H,8,9,10);4-5H,1-3H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);2*1-3H,4-5H2,(H,8,9);1-2,4H,3,5H2,(H,8,9);1-5H,(H,8,9);2*1-5H;1-4H,5H2;6-7H,1-5H2;1-4H,(H,7,8,9).

What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline?

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline has a molecular weight of 2952.76 g/mol, XLogP of 35.00, 0 rotatable bonds, 17 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159104145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).