8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one

C66H64N8O9S — CID 160728796

About 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one

8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 160728796) has the molecular formula C66H64N8O9S and a molecular weight of 1145.35 g/mol. Its IUPAC name is 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

• Compound Name: 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
• PubChem CID: 160728796
• Molecular Formula: C66H64N8O9S
• Molecular Weight: 1145.35 g/mol
• Exact Mass: 1144.45
• IUPAC Name: 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
• SMILES: CN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12.Cn1c(-c2cc3ccc(O)c(CN4CCCCC4)c3oc2=O)nc2ccccc21.Cn1c(-c2cc3ccc(O)c(CN4CCCCCC4)c3oc2=O)nc2ccccc21
• InChI: InChI=1S/C24H25N3O3.C23H23N3O3.C19H16N2O3S/c1-26-20-9-5-4-8-19(20)25-23(26)17-14-16-10-11-21(28)18(22(16)30-24(17)29)15-27-12-6-2-3-7-13-27;1-25-19-8-4-3-7-18(19)24-22(25)16-13-15-9-10-20(27)17(21(15)29-23(16)28)14-26-11-5-2-6-12-26;1-21(2)10-13-15(22)8-7-11-9-12(19(23)24-17(11)13)18-20-14-5-3-4-6-16(14)25-18/h4-5,8-11,14,28H,2-3,6-7,12-13,15H2,1H3;3-4,7-10,13,27H,2,5-6,11-12,14H2,1H3;3-9,22H,10H2,1-2H3
• InChIKey: RUBGFJPKMIALBG-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 209.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.35
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?

The IUPAC name of 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one (CID 160728796) is 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one.

What is the SMILES notation for 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?

The canonical SMILES for 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one is CN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12.Cn1c(-c2cc3ccc(O)c(CN4CCCCC4)c3oc2=O)nc2ccccc21.Cn1c(-c2cc3ccc(O)c(CN4CCCCCC4)c3oc2=O)nc2ccccc21.

What is the InChIKey of 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?

The InChIKey is RUBGFJPKMIALBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C23H23N3O3.C19H16N2O3S/c1-26-20-9-5-4-8-19(20)25-23(26)17-14-16-10-11-21(28)18(22(16)30-24(17)29)15-27-12-6-2-3-7-13-27;1-25-19-8-4-3-7-18(19)24-22(25)16-13-15-9-10-20(27)17(21(15)29-23(16)28)14-26-11-5-2-6-12-26;1-21(2)10-13-15(22)8-7-11-9-12(19(23)24-17(11)13)18-20-14-5-3-4-6-16(14)25-18/h4-5,8-11,14,28H,2-3,6-7,12-13,15H2,1H3;3-4,7-10,13,27H,2,5-6,11-12,14H2,1H3;3-9,22H,10H2,1-2H3.

What are the key properties of 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?

8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 1145.35 g/mol, XLogP of 12.30, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 160728796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).