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

C25H29FN2O5 — CID 42322234

About 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

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 (PubChem CID 42322234) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 42322234
• Molecular Formula: C25H29FN2O5
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.21
• IUPAC Name: 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
• SMILES: COc1ccc(C[C@]2(CCC(=O)NCC[C@@H]3COc4ccccc4O3)CCC(=O)N2)c(F)c1
• InChI: 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)/t19-,25+/m1/s1
• InChIKey: AVRUWHHDQFVXCD-CLOONOSVSA-N
• XLogP: 3.15
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C[C@]2(CCC(=O)NCC[C@@H]3COc4ccccc4O3)CCC(=O)N2)c(F)c1.

What is the InChIKey of 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?

The InChIKey is AVRUWHHDQFVXCD-CLOONOSVSA-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)/t19-,25+/m1/s1.

What are the key properties of 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?

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 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-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42322234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).