6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one

C23H22ClNO4 — CID 32732791

IUPAC6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2cc1Cl
InChIInChI=1S/C23H22ClNO4/c1-14-9-21-17(12-18(14)24)16(11-23(26)29-21)13-25-6-2-3-19(25)15-4-5-20-22(10-15)28-8-7-27-20/h4-5,9-12,19H,2-3,6-8,13H2,1H3/t19-/m1/s1
InChIKeyHXMYLYIOBQUYMC-LJQANCHMSA-N
MW411.89 g/mol
LogP4.86
Rot. Bonds3

About 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one

6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one (PubChem CID 32732791) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one
PubChem CID32732791
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2cc1Cl
InChIInChI=1S/C23H22ClNO4/c1-14-9-21-17(12-18(14)24)16(11-23(26)29-21)13-25-6-2-3-19(25)15-4-5-20-22(10-15)28-8-7-27-20/h4-5,9-12,19H,2-3,6-8,13H2,1H3/t19-/m1/s1
InChIKeyHXMYLYIOBQUYMC-LJQANCHMSA-N
XLogP4.86
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 9435003
6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 52528933
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole
CID 146419355
1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42926322
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 9453226
2-[3-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419423
2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419415
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one (CID 32732791) is 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one?
The InChIKey is HXMYLYIOBQUYMC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-14-9-21-17(12-18(14)24)16(11-23(26)29-21)13-25-6-2-3-19(25)15-4-5-20-22(10-15)28-8-7-27-20/h4-5,9-12,19H,2-3,6-8,13H2,1H3/t19-/m1/s1.
What are the key properties of 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one?
6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one has a molecular weight of 411.89 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 32732791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).