(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide

C21H18BrFN2O6 — CID 40911157

IUPAC(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H18BrFN2O6/c1-29-15-7-4-11-17(18(15)30-2)21(28)31-20(11)25-14(6-8-16(25)26)19(27)24-13-5-3-10(22)9-12(13)23/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,24,27)/t14-,20+/m0/s1
InChIKeyDAACLAFXBIVWMI-VBKZILBWSA-N
MW493.29 g/mol
LogP3.40
Rot. Bonds5

About (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 40911157) has the molecular formula C21H18BrFN2O6 and a molecular weight of 493.29 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID40911157
Molecular FormulaC21H18BrFN2O6
Molecular Weight493.29 g/mol
Exact Mass492.03
IUPAC Name(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H18BrFN2O6/c1-29-15-7-4-11-17(18(15)30-2)21(28)31-20(11)25-14(6-8-16(25)26)19(27)24-13-5-3-10(22)9-12(13)23/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,24,27)/t14-,20+/m0/s1
InChIKeyDAACLAFXBIVWMI-VBKZILBWSA-N
XLogP3.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,5-dichlorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 25426998
(2S)-N-cyclopentyl-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 7083769
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 6568165
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 7083681
1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3739993
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 40911142
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide
CID 40891067
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 7083449
(2S)-2-[[(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 6851438
N-(2-fluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3736228
(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083406
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 39038315

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide (CID 40911157) is (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide is COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is DAACLAFXBIVWMI-VBKZILBWSA-N. The full InChI is InChI=1S/C21H18BrFN2O6/c1-29-15-7-4-11-17(18(15)30-2)21(28)31-20(11)25-14(6-8-16(25)26)19(27)24-13-5-3-10(22)9-12(13)23/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,24,27)/t14-,20+/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 493.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 40911157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).