(2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide

C20H18F2N2O5 — CID 166074124

IUPAC(2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@@H]1C(=O)Nc1cc(Oc2ccc(F)c(F)c2)cc2c1OCCO2
InChIInChI=1S/C20H18F2N2O5/c1-24-16(4-5-18(24)25)20(26)23-15-9-12(10-17-19(15)28-7-6-27-17)29-11-2-3-13(21)14(22)8-11/h2-3,8-10,16H,4-7H2,1H3,(H,23,26)/t16-/m1/s1
InChIKeyQUNHMZKMBNHQSQ-MRXNPFEDSA-N
MW404.37 g/mol
LogP3.09
Rot. Bonds4

About (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide

(2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 166074124) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID166074124
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name(2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@@H]1C(=O)Nc1cc(Oc2ccc(F)c(F)c2)cc2c1OCCO2
InChIInChI=1S/C20H18F2N2O5/c1-24-16(4-5-18(24)25)20(26)23-15-9-12(10-17-19(15)28-7-6-27-17)29-11-2-3-13(21)14(22)8-11/h2-3,8-10,16H,4-7H2,1H3,(H,23,26)/t16-/m1/s1
InChIKeyQUNHMZKMBNHQSQ-MRXNPFEDSA-N
XLogP3.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 166074124) is (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide is CN1C(=O)CC[C@@H]1C(=O)Nc1cc(Oc2ccc(F)c(F)c2)cc2c1OCCO2.
What is the InChIKey of (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is QUNHMZKMBNHQSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-24-16(4-5-18(24)25)20(26)23-15-9-12(10-17-19(15)28-7-6-27-17)29-11-2-3-13(21)14(22)8-11/h2-3,8-10,16H,4-7H2,1H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
(2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 404.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 166074124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).