7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one

C22H22N3O4+ — CID 6263219

IUPAC7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one
SMILESC[n+]1c(-c2cc3ccc(O)c(CN4CCOCC4)c3oc2=O)[nH]c2ccccc21
InChIInChI=1S/C22H21N3O4/c1-24-18-5-3-2-4-17(18)23-21(24)15-12-14-6-7-19(26)16(20(14)29-22(15)27)13-25-8-10-28-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,23,26,27)/p+1
InChIKeyXCMCEXZPHQFGBX-UHFFFAOYSA-O
MW392.44 g/mol
LogP2.30
Rot. Bonds3

About 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one

7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one (PubChem CID 6263219) has the molecular formula C22H22N3O4+ and a molecular weight of 392.44 g/mol. Its IUPAC name is 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one
PubChem CID6263219
Molecular FormulaC22H22N3O4+
Molecular Weight392.44 g/mol
Exact Mass392.16
IUPAC Name7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one
SMILESC[n+]1c(-c2cc3ccc(O)c(CN4CCOCC4)c3oc2=O)[nH]c2ccccc21
InChIInChI=1S/C22H21N3O4/c1-24-18-5-3-2-4-17(18)23-21(24)15-12-14-6-7-19(26)16(20(14)29-22(15)27)13-25-8-10-28-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,23,26,27)/p+1
InChIKeyXCMCEXZPHQFGBX-UHFFFAOYSA-O
XLogP2.30
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one (CID 6263219) is 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one is C[n+]1c(-c2cc3ccc(O)c(CN4CCOCC4)c3oc2=O)[nH]c2ccccc21.
What is the InChIKey of 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one?
The InChIKey is XCMCEXZPHQFGBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O4/c1-24-18-5-3-2-4-17(18)23-21(24)15-12-14-6-7-19(26)16(20(14)29-22(15)27)13-25-8-10-28-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,23,26,27)/p+1.
What are the key properties of 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one?
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one has a molecular weight of 392.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one is sourced from PubChem (CID 6263219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).