(2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide

C21H20F2N2O3 — CID 45166420

IUPAC(2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(-c2cc(F)cc3c2OC(CNC(=O)[C@@H]2CCC(=O)N2)C3)ccc1F
InChIInChI=1S/C21H20F2N2O3/c1-11-6-12(2-3-17(11)23)16-9-14(22)7-13-8-15(28-20(13)16)10-24-21(27)18-4-5-19(26)25-18/h2-3,6-7,9,15,18H,4-5,8,10H2,1H3,(H,24,27)(H,25,26)/t15?,18-/m0/s1
InChIKeyBMVAQXZUXQWHFH-PKHIMPSTSA-N
MW386.40 g/mol
LogP2.64
Rot. Bonds4

About (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 45166420) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID45166420
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(-c2cc(F)cc3c2OC(CNC(=O)[C@@H]2CCC(=O)N2)C3)ccc1F
InChIInChI=1S/C21H20F2N2O3/c1-11-6-12(2-3-17(11)23)16-9-14(22)7-13-8-15(28-20(13)16)10-24-21(27)18-4-5-19(26)25-18/h2-3,6-7,9,15,18H,4-5,8,10H2,1H3,(H,24,27)(H,25,26)/t15?,18-/m0/s1
InChIKeyBMVAQXZUXQWHFH-PKHIMPSTSA-N
XLogP2.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 45166420) is (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(-c2cc(F)cc3c2OC(CNC(=O)[C@@H]2CCC(=O)N2)C3)ccc1F.
What is the InChIKey of (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BMVAQXZUXQWHFH-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c1-11-6-12(2-3-17(11)23)16-9-14(22)7-13-8-15(28-20(13)16)10-24-21(27)18-4-5-19(26)25-18/h2-3,6-7,9,15,18H,4-5,8,10H2,1H3,(H,24,27)(H,25,26)/t15?,18-/m0/s1.
What are the key properties of (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 45166420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).