8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one

C23H24N3O3+ — CID 135505079

IUPAC8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one
SMILESO=c1oc2c(C[NH+]3CCCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23N3O3/c27-20-10-9-15-13-16(22-24-18-7-3-4-8-19(18)25-22)23(28)29-21(15)17(20)14-26-11-5-1-2-6-12-26/h3-4,7-10,13,27H,1-2,5-6,11-12,14H2,(H,24,25)/p+1
InChIKeyNLJQBQOBRFPOAO-UHFFFAOYSA-O
MW390.46 g/mol
LogP3.00
Rot. Bonds3

About 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one

8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one (PubChem CID 135505079) has the molecular formula C23H24N3O3+ and a molecular weight of 390.46 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one
PubChem CID135505079
Molecular FormulaC23H24N3O3+
Molecular Weight390.46 g/mol
Exact Mass390.18
IUPAC Name8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one
SMILESO=c1oc2c(C[NH+]3CCCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23N3O3/c27-20-10-9-15-13-16(22-24-18-7-3-4-8-19(18)25-22)23(28)29-21(15)17(20)14-26-11-5-1-2-6-12-26/h3-4,7-10,13,27H,1-2,5-6,11-12,14H2,(H,24,25)/p+1
InChIKeyNLJQBQOBRFPOAO-UHFFFAOYSA-O
XLogP3.00
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one
CID 135486559
3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one
CID 17078675
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
CID 157263798
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 6200999
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 1391484
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one
CID 6263219
3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one
CID 3465479

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one?
The IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one (CID 135505079) is 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one.
What is the SMILES notation for 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one?
The canonical SMILES for 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one is O=c1oc2c(C[NH+]3CCCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one?
The InChIKey is NLJQBQOBRFPOAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O3/c27-20-10-9-15-13-16(22-24-18-7-3-4-8-19(18)25-22)23(28)29-21(15)17(20)14-26-11-5-1-2-6-12-26/h3-4,7-10,13,27H,1-2,5-6,11-12,14H2,(H,24,25)/p+1.
What are the key properties of 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one?
8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one has a molecular weight of 390.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one is sourced from PubChem (CID 135505079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).