azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene

C268H323N29O18S2 — CID 158931826

About azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene

azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene (PubChem CID 158931826) has the molecular formula C268H323N29O18S2 and a molecular weight of 4302.85 g/mol. Its IUPAC name is azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene
• PubChem CID: 158931826
• Molecular Formula: C268H323N29O18S2
• Molecular Weight: 4302.85 g/mol
• Exact Mass: 4299.47
• IUPAC Name: azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene
• SMILES: C1=CCC=C1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCC1.C1CCCC1.C1CCCC1.C1CCCCC1.C1CCCNCC1.C1CCNCC1.C1CCOC1.C1CCOC1.C1CCOCC1.C1CCOCC1.C1COC1.C1COCCO1.c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
• InChI: InChI=1S/C10H12.2C9H11N.2C9H7N.2C9H10O.2C9H10.C9H8.2C8H6N2.C8H9NO.2C8H7N.C8H6O.C7H6N2.2C7H7NO.C7H5NO.C7H6O2.C6H13N.C6H12.C5H11N.C5H5N.2C5H10O.2C5H10.C5H6.2C4H4N2.C4H8O2.2C4H8O.C4H4O.C4H4S.C4H8.2C3H4N2.C3H3NO.C3H3NS.C3H6O/c1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;5*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-7-5-3-1;5*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-6-4-3-5-1;4*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-3-1/h1-2,5-6H,3-4,7-8H2;2*1-2,4,6,10H,3,5,7H2;2*1-7H;2*1-2,4,6H,3,5,7H2;2*1-2,4-5H,3,6-7H2;1-6H,7H2;2*1-6H;1-4,9H,5-6H2;1-4,6H,5H2;1-6,9H;1-6H;1-5H,(H,8,9);2*1-4,8H,5H2;1-5H;1-4H,5H2;7H,1-6H2;1-6H2;6H,1-5H2;1-5H;2*1-5H2;2*1-5H2;1-4H,5H2;2*1-4H;1-4H2;2*1-4H2;2*1-4H;1-4H2;2*1-3H,(H,4,5);2*1-3H;1-3H2
• InChIKey: JJDVBOFNLJSSLA-UHFFFAOYSA-N
• XLogP: 64.07
• TPSA: 560.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 45
• Heavy Atoms: 317
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4302.85
LogP ≤ 5	64.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene?

The IUPAC name of azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene (CID 158931826) is azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene.

What is the SMILES notation for azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene?

The canonical SMILES for azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene is C1=CCC=C1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCC1.C1CCCC1.C1CCCC1.C1CCCCC1.C1CCCNCC1.C1CCNCC1.C1CCOC1.C1CCOC1.C1CCOCC1.C1CCOCC1.C1COC1.C1COCCO1.c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.

What is the InChIKey of azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene?

The InChIKey is JJDVBOFNLJSSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.2C9H11N.2C9H7N.2C9H10O.2C9H10.C9H8.2C8H6N2.C8H9NO.2C8H7N.C8H6O.C7H6N2.2C7H7NO.C7H5NO.C7H6O2.C6H13N.C6H12.C5H11N.C5H5N.2C5H10O.2C5H10.C5H6.2C4H4N2.C4H8O2.2C4H8O.C4H4O.C4H4S.C4H8.2C3H4N2.C3H3NO.C3H3NS.C3H6O/c1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;5*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-7-5-3-1;5*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-6-4-3-5-1;4*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-3-1/h1-2,5-6H,3-4,7-8H2;2*1-2,4,6,10H,3,5,7H2;2*1-7H;2*1-2,4,6H,3,5,7H2;2*1-2,4-5H,3,6-7H2;1-6H,7H2;2*1-6H;1-4,9H,5-6H2;1-4,6H,5H2;1-6,9H;1-6H;1-5H,(H,8,9);2*1-4,8H,5H2;1-5H;1-4H,5H2;7H,1-6H2;1-6H2;6H,1-5H2;1-5H;2*1-5H2;2*1-5H2;1-4H,5H2;2*1-4H;1-4H2;2*1-4H2;2*1-4H;1-4H2;2*1-3H,(H,4,5);2*1-3H;1-3H2.

What are the key properties of azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene?

azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene has a molecular weight of 4302.85 g/mol, XLogP of 64.07, 0 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene is sourced from PubChem (CID 158931826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).