(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C23H23FN2O4 — CID 146320595

IUPAC(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2C3COCC32)cc2c1OC(CF)[C@H]2c1ccccc1
InChIInChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16?,17?,18?,19-,20?/m0/s1
InChIKeyWZQLVEPIBAOOGF-NRFBVMONSA-N
MW410.45 g/mol
LogP2.28
Rot. Bonds5

About (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 146320595) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID146320595
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2C3COCC32)cc2c1OC(CF)[C@H]2c1ccccc1
InChIInChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16?,17?,18?,19-,20?/m0/s1
InChIKeyWZQLVEPIBAOOGF-NRFBVMONSA-N
XLogP2.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Related Compounds

(2S,3S)-2-(fluoromethyl)-5-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138618746
(2S,3S)-2-(fluoromethyl)-5-N-[(2R)-2-(3-hydroxypropyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655398
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 159997303
(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 161223941
(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379696
(2R,3S)-5-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379763
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845
(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987307
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(2S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320740
5-N-[2-(2,2-dihydroxythian-4-yl)ethyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987326

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 146320595) is (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2C3COCC32)cc2c1OC(CF)[C@H]2c1ccccc1.
What is the InChIKey of (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is WZQLVEPIBAOOGF-NRFBVMONSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16?,17?,18?,19-,20?/m0/s1.
What are the key properties of (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 146320595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).