4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

C23H24N2O5 — CID 41023287

IUPAC4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24N2O5/c26-22(9-11-25-18-4-1-2-6-19(18)30-15-23(25)27)24-10-3-5-17(24)16-7-8-20-21(14-16)29-13-12-28-20/h1-2,4,6-8,14,17H,3,5,9-13,15H2/t17-/m1/s1
InChIKeyZRURMFMDCQILFO-QGZVFWFLSA-N
MW408.45 g/mol
LogP2.94
Rot. Bonds4

About 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 41023287) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID41023287
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24N2O5/c26-22(9-11-25-18-4-1-2-6-19(18)30-15-23(25)27)24-10-3-5-17(24)16-7-8-20-21(14-16)29-13-12-28-20/h1-2,4,6-8,14,17H,3,5,9-13,15H2/t17-/m1/s1
InChIKeyZRURMFMDCQILFO-QGZVFWFLSA-N
XLogP2.94
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 9207075
4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
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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-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95603142
4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 51938535
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CID 51471014
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
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2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 40987730
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 24513177
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CID 35610352
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 41104041

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (CID 41023287) is 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is ZRURMFMDCQILFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N2O5/c26-22(9-11-25-18-4-1-2-6-19(18)30-15-23(25)27)24-10-3-5-17(24)16-7-8-20-21(14-16)29-13-12-28-20/h1-2,4,6-8,14,17H,3,5,9-13,15H2/t17-/m1/s1.
What are the key properties of 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 408.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 41023287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).