4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one

C24H26NO5+ — CID 9435050

IUPAC4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc(=O)oc12
InChIInChI=1S/C24H25NO5/c1-15-20(26)7-6-18-17(13-23(27)30-24(15)18)14-25-9-2-4-19(25)16-5-8-21-22(12-16)29-11-3-10-28-21/h5-8,12-13,19,26H,2-4,9-11,14H2,1H3/p+1/t19-/m1/s1
InChIKeyRPRHNNOSXAOCON-LJQANCHMSA-O
MW408.47 g/mol
LogP2.89
Rot. Bonds3

About 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 9435050) has the molecular formula C24H26NO5+ and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID9435050
Molecular FormulaC24H26NO5+
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc(=O)oc12
InChIInChI=1S/C24H25NO5/c1-15-20(26)7-6-18-17(13-23(27)30-24(15)18)14-25-9-2-4-19(25)16-5-8-21-22(12-16)29-11-3-10-28-21/h5-8,12-13,19,26H,2-4,9-11,14H2,1H3/p+1/t19-/m1/s1
InChIKeyRPRHNNOSXAOCON-LJQANCHMSA-O
XLogP2.89
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 9444312
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9434940
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337737
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
(2R)-1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34930198
ethyl 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8709559
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9434736
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9434858
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079
2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 9467266

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one (CID 9435050) is 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc(=O)oc12.
What is the InChIKey of 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is RPRHNNOSXAOCON-LJQANCHMSA-O. The full InChI is InChI=1S/C24H25NO5/c1-15-20(26)7-6-18-17(13-23(27)30-24(15)18)14-25-9-2-4-19(25)16-5-8-21-22(12-16)29-11-3-10-28-21/h5-8,12-13,19,26H,2-4,9-11,14H2,1H3/p+1/t19-/m1/s1.
What are the key properties of 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 408.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 9435050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).