N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C25H29FN2O5 — CID 45170829

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCOc1ccc(CC2(CCC(=O)NCCC3COc4ccccc4O3)CCC(=O)N2)c(F)c1
InChIInChI=1S/C25H29FN2O5/c1-31-18-7-6-17(20(26)14-18)15-25(12-9-24(30)28-25)11-8-23(29)27-13-10-19-16-32-21-4-2-3-5-22(21)33-19/h2-7,14,19H,8-13,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyAVRUWHHDQFVXCD-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.15
Rot. Bonds9

About N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 45170829) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID45170829
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCOc1ccc(CC2(CCC(=O)NCCC3COc4ccccc4O3)CCC(=O)N2)c(F)c1
InChIInChI=1S/C25H29FN2O5/c1-31-18-7-6-17(20(26)14-18)15-25(12-9-24(30)28-25)11-8-23(29)27-13-10-19-16-32-21-4-2-3-5-22(21)33-19/h2-7,14,19H,8-13,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyAVRUWHHDQFVXCD-UHFFFAOYSA-N
XLogP3.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42322234
3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 45171932
3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 26274935
N-[(1-ethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45169113
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42472264
3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide
CID 42210456
3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-pyridin-2-ylpropan-2-yl]propanamide
CID 42434931
N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 42163266
(5R)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 26278109
(5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 125155692
5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45168482
(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42372932

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 45170829) is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is COc1ccc(CC2(CCC(=O)NCCC3COc4ccccc4O3)CCC(=O)N2)c(F)c1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is AVRUWHHDQFVXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-31-18-7-6-17(20(26)14-18)15-25(12-9-24(30)28-25)11-8-23(29)27-13-10-19-16-32-21-4-2-3-5-22(21)33-19/h2-7,14,19H,8-13,15-16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 456.51 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 45170829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).