8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one

C47H48N6O6 — CID 158478935

IUPAC8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESCn1c(-c2cc3ccc(O)c(CN4CCCCC4)c3oc2=O)nc2ccccc21.Cn1c(-c2cc3ccc(O)c(CN4CCCCCC4)c3oc2=O)nc2ccccc21
InChIInChI=1S/C24H25N3O3.C23H23N3O3/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/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
InChIKeyHHGXJXPFBRNHCE-UHFFFAOYSA-N
MW792.94 g/mol
LogP8.47
Rot. Bonds6

About 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-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;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 158478935) has the molecular formula C47H48N6O6 and a molecular weight of 792.94 g/mol. Its IUPAC name is 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID158478935
Molecular FormulaC47H48N6O6
Molecular Weight792.94 g/mol
Exact Mass792.36
IUPAC Name8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESCn1c(-c2cc3ccc(O)c(CN4CCCCC4)c3oc2=O)nc2ccccc21.Cn1c(-c2cc3ccc(O)c(CN4CCCCCC4)c3oc2=O)nc2ccccc21
InChIInChI=1S/C24H25N3O3.C23H23N3O3/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/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
InChIKeyHHGXJXPFBRNHCE-UHFFFAOYSA-N
XLogP8.47
TPSA143.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-Methoxy-3-(1-methyl-1H-benzoimidazol-2-yl)-chromen-2-one
CID 679749
3-(1-Methyl-1H-benzo[d]imidazol-2-yl)-2-oxo-2H-chromen-7-yl acetate
CID 708260
[3-(1-Methylbenzimidazol-2-yl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 1522831
8-Dimethylaminomethyl-7-hydroxy-3-(1-methyl-1H-benzoimidazol-2-yl)-chromen-2-one
CID 135464462
4-[(1Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)vinyl]-6-ethyl-3-hydroxyphenyl 2,2-dimethylpropanoate
CID 135468560
7-Hydroxy-4-[[3-[(2,3,4,5,6-pentamethylphenyl)methyl]benzimidazol-1-ium-1-yl]methyl]chromen-2-one chloride
CID 168275334
7-Hydroxy-4-[[3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]methyl]chromen-2-one chloride
CID 168287116
6-Ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylchromen-4-one
CID 1386806
8-[(diethylamino)methyl]-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one
CID 135416200
3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-2H-chromen-2-one
CID 135449558
7-Hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one
CID 134130524
7-Hydroxy-4,8-dimethyl-6-pyrimido[1,2-a]benzimidazol-4-ylchromen-2-one
CID 137189835

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-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;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one (CID 158478935) is 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-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;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;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one is 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;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is HHGXJXPFBRNHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C23H23N3O3/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/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.
What are the key properties of 8-(azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-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;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 792.94 g/mol, XLogP of 8.47, 6 rotatable bonds, 2 hydrogen bond donors, and 12 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;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 158478935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).