(2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C24H29FN2O4 — CID 138655139

IUPAC(2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESC=C(/C=C\C=C/C)[C@@H]1c2cc(C(=O)N[C@H]3C[C@@H]3CCO)cc(C(=O)NC)c2O[C@H]1CF
InChIInChI=1S/C24H29FN2O4/c1-4-5-6-7-14(2)21-17-10-16(23(29)27-19-12-15(19)8-9-28)11-18(24(30)26-3)22(17)31-20(21)13-25/h4-7,10-11,15,19-21,28H,2,8-9,12-13H2,1,3H3,(H,26,30)(H,27,29)/b5-4-,7-6-/t15-,19-,20-,21+/m0/s1
InChIKeyQELLWTUNXKAAGU-PQLXUYTHSA-N
MW428.50 g/mol
LogP3.05
Rot. Bonds9

About (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 138655139) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID138655139
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name(2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESC=C(/C=C\C=C/C)[C@@H]1c2cc(C(=O)N[C@H]3C[C@@H]3CCO)cc(C(=O)NC)c2O[C@H]1CF
InChIInChI=1S/C24H29FN2O4/c1-4-5-6-7-14(2)21-17-10-16(23(29)27-19-12-15(19)8-9-28)11-18(24(30)26-3)22(17)31-20(21)13-25/h4-7,10-11,15,19-21,28H,2,8-9,12-13H2,1,3H3,(H,26,30)(H,27,29)/b5-4-,7-6-/t15-,19-,20-,21+/m0/s1
InChIKeyQELLWTUNXKAAGU-PQLXUYTHSA-N
XLogP3.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Related Compounds

(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)-2-(fluoromethyl)-5-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138618746
(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
(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
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
(3S)-2-(hydroxymethyl)-3-(3-methoxyphenyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138654976
2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320579
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845
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
(2S,3S)-5-N-[3-(1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide;isoindole-1,3-dione;molecular hydrogen
CID 145379700
(2S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320740
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 138655139) is (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is C=C(/C=C\C=C/C)[C@@H]1c2cc(C(=O)N[C@H]3C[C@@H]3CCO)cc(C(=O)NC)c2O[C@H]1CF.
What is the InChIKey of (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is QELLWTUNXKAAGU-PQLXUYTHSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-4-5-6-7-14(2)21-17-10-16(23(29)27-19-12-15(19)8-9-28)11-18(24(30)26-3)22(17)31-20(21)13-25/h4-7,10-11,15,19-21,28H,2,8-9,12-13H2,1,3H3,(H,26,30)(H,27,29)/b5-4-,7-6-/t15-,19-,20-,21+/m0/s1.
What are the key properties of (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138655139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).