4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

C23H26N2O5 — CID 26818621

IUPAC4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCN2C(=O)COc3ccccc32)c(OC)c1
InChIInChI=1S/C23H26N2O5/c1-28-16-9-10-17(21(14-16)29-2)18-7-5-12-24(18)22(26)11-13-25-19-6-3-4-8-20(19)30-15-23(25)27/h3-4,6,8-10,14,18H,5,7,11-13,15H2,1-2H3/t18-/m0/s1
InChIKeyQBMNFPNEBMSEJU-SFHVURJKSA-N
MW410.47 g/mol
LogP3.18
Rot. Bonds6

About 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 26818621) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID26818621
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCN2C(=O)COc3ccccc32)c(OC)c1
InChIInChI=1S/C23H26N2O5/c1-28-16-9-10-17(21(14-16)29-2)18-7-5-12-24(18)22(26)11-13-25-19-6-3-4-8-20(19)30-15-23(25)27/h3-4,6,8-10,14,18H,5,7,11-13,15H2,1-2H3/t18-/m0/s1
InChIKeyQBMNFPNEBMSEJU-SFHVURJKSA-N
XLogP3.18
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.18
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-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 42920231
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129393336
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-2,3-dihydroindol-1-yl)ethanone
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2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
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
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-(4-bromophenyl)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (CID 26818621) is 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is COc1ccc([C@@H]2CCCN2C(=O)CCN2C(=O)COc3ccccc32)c(OC)c1.
What is the InChIKey of 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is QBMNFPNEBMSEJU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-28-16-9-10-17(21(14-16)29-2)18-7-5-12-24(18)22(26)11-13-25-19-6-3-4-8-20(19)30-15-23(25)27/h3-4,6,8-10,14,18H,5,7,11-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 410.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 26818621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).