7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one

C24H23NO6 — CID 40772831

IUPAC7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23NO6/c26-23(15-30-18-7-4-16-6-9-24(27)31-21(16)14-18)25-10-1-3-19(25)17-5-8-20-22(13-17)29-12-2-11-28-20/h4-9,13-14,19H,1-3,10-12,15H2/t19-/m1/s1
InChIKeyZKKKPZQJGYVXMJ-LJQANCHMSA-N
MW421.45 g/mol
LogP3.70
Rot. Bonds4

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

7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 40772831) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID40772831
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23NO6/c26-23(15-30-18-7-4-16-6-9-24(27)31-21(16)14-18)25-10-1-3-19(25)17-5-8-20-22(13-17)29-12-2-11-28-20/h4-9,13-14,19H,1-3,10-12,15H2/t19-/m1/s1
InChIKeyZKKKPZQJGYVXMJ-LJQANCHMSA-N
XLogP3.70
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 37021834
2-(3,5-dichlorophenoxy)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55311835
7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
CID 8882275
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40918909
7-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55415896
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenoxy)ethylamino]ethanone
CID 47011127
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 9348494
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
7-[2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171389529
3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 41236885

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one (CID 40772831) is 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is ZKKKPZQJGYVXMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23NO6/c26-23(15-30-18-7-4-16-6-9-24(27)31-21(16)14-18)25-10-1-3-19(25)17-5-8-20-22(13-17)29-12-2-11-28-20/h4-9,13-14,19H,1-3,10-12,15H2/t19-/m1/s1.
What are the key properties of 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 421.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 40772831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).