2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione

C24H24N2O5 — CID 51471014

IUPAC2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H24N2O5/c27-22-14-16-5-1-2-6-18(16)24(29)26(22)15-23(28)25-10-3-7-19(25)17-8-9-20-21(13-17)31-12-4-11-30-20/h1-2,5-6,8-9,13,19H,3-4,7,10-12,14-15H2/t19-/m1/s1
InChIKeySCJFIDAJFOBQAK-LJQANCHMSA-N
MW420.47 g/mol
LogP2.74
Rot. Bonds3

About 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione

2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione (PubChem CID 51471014) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
PubChem CID51471014
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H24N2O5/c27-22-14-16-5-1-2-6-18(16)24(29)26(22)15-23(28)25-10-3-7-19(25)17-8-9-20-21(13-17)31-12-4-11-30-20/h1-2,5-6,8-9,13,19H,3-4,7,10-12,14-15H2/t19-/m1/s1
InChIKeySCJFIDAJFOBQAK-LJQANCHMSA-N
XLogP2.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9455946
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95603142
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 39949061
1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 55546886
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17408853
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
3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 17451643
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 35610352
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione (CID 51471014) is 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is SCJFIDAJFOBQAK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N2O5/c27-22-14-16-5-1-2-6-18(16)24(29)26(22)15-23(28)25-10-3-7-19(25)17-8-9-20-21(13-17)31-12-4-11-30-20/h1-2,5-6,8-9,13,19H,3-4,7,10-12,14-15H2/t19-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 420.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 51471014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).