[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium

C21H22NO5+ — CID 9223088

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCOc1ccc2c(C[NH+](C)C[C@@H]3COc4ccccc4O3)cc(=O)oc2c1
InChIInChI=1S/C21H21NO5/c1-22(12-16-13-25-18-5-3-4-6-19(18)26-16)11-14-9-21(23)27-20-10-15(24-2)7-8-17(14)20/h3-10,16H,11-13H2,1-2H3/p+1/t16-/m1/s1
InChIKeyYXAPKPVWDBIRBX-MRXNPFEDSA-O
MW368.41 g/mol
LogP1.66
Rot. Bonds5

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 9223088) has the molecular formula C21H22NO5+ and a molecular weight of 368.41 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID9223088
Molecular FormulaC21H22NO5+
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCOc1ccc2c(C[NH+](C)C[C@@H]3COc4ccccc4O3)cc(=O)oc2c1
InChIInChI=1S/C21H21NO5/c1-22(12-16-13-25-18-5-3-4-6-19(18)26-16)11-14-9-21(23)27-20-10-15(24-2)7-8-17(14)20/h3-10,16H,11-13H2,1-2H3/p+1/t16-/m1/s1
InChIKeyYXAPKPVWDBIRBX-MRXNPFEDSA-O
XLogP1.66
TPSA62.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-(diethylamino)-2-oxoethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692632
(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8024114
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6-methoxy-1-benzofuran-3-yl)-N-methylacetamide
CID 2532585
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42896195
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27247141
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055436
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium (CID 9223088) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium is COc1ccc2c(C[NH+](C)C[C@@H]3COc4ccccc4O3)cc(=O)oc2c1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is YXAPKPVWDBIRBX-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H21NO5/c1-22(12-16-13-25-18-5-3-4-6-19(18)26-16)11-14-9-21(23)27-20-10-15(24-2)7-8-17(14)20/h3-10,16H,11-13H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 368.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9223088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).