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

C24H26NO5+ — CID 9434940

IUPAC4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc(=O)oc2c1
InChIInChI=1S/C24H25NO5/c1-27-18-6-7-19-17(13-24(26)30-22(19)14-18)15-25-9-2-4-20(25)16-5-8-21-23(12-16)29-11-3-10-28-21/h5-8,12-14,20H,2-4,9-11,15H2,1H3/p+1/t20-/m1/s1
InChIKeyGNDYNDWOMNTMQZ-HXUWFJFHSA-O
MW408.47 g/mol
LogP2.88
Rot. Bonds4

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

4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one (PubChem CID 9434940) 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-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
PubChem CID9434940
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-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc(=O)oc2c1
InChIInChI=1S/C24H25NO5/c1-27-18-6-7-19-17(13-24(26)30-22(19)14-18)15-25-9-2-4-20(25)16-5-8-21-23(12-16)29-11-3-10-28-21/h5-8,12-14,20H,2-4,9-11,15H2,1H3/p+1/t20-/m1/s1
InChIKeyGNDYNDWOMNTMQZ-HXUWFJFHSA-O
XLogP2.88
TPSA62.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.88
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

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-hydroxy-8-methylchromen-2-one
CID 9435050
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9032414
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
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
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929

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-methoxychromen-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-methoxychromen-2-one (CID 9434940) is 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-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-methoxychromen-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-methoxychromen-2-one is COc1ccc2c(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc(=O)oc2c1.
What is the InChIKey of 4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The InChIKey is GNDYNDWOMNTMQZ-HXUWFJFHSA-O. The full InChI is InChI=1S/C24H25NO5/c1-27-18-6-7-19-17(13-24(26)30-22(19)14-18)15-25-9-2-4-20(25)16-5-8-21-23(12-16)29-11-3-10-28-21/h5-8,12-14,20H,2-4,9-11,15H2,1H3/p+1/t20-/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-methoxychromen-2-one?
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one has a molecular weight of 408.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 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-methoxychromen-2-one is sourced from PubChem (CID 9434940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).