(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

C33H38FN3O7 — CID 145379700

IUPAC(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
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.O=C1NC(=O)c2ccccc21.[H][H].[H][H]
InChIInChI=1S/C25H29FN2O5.C8H5NO2.2H2/c1-27-25(30)19-14-17(24(29)28-10-5-9-21-31-11-6-12-32-21)13-18-22(16-7-3-2-4-8-16)20(15-26)33-23(18)19;10-7-5-3-1-2-4-6(5)8(11)9-7;;/h2-4,7-8,13-14,20-22H,5-6,9-12,15H2,1H3,(H,27,30)(H,28,29);1-4H,(H,9,10,11);2*1H/t20-,22+;;;/m1.../s1
InChIKeyNJADUVOPCORDHQ-QUMXLDOJSA-N
MW607.68 g/mol
LogP4.24
Rot. Bonds8

About (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

(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 (PubChem CID 145379700) has the molecular formula C33H38FN3O7 and a molecular weight of 607.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145379700
Molecular FormulaC33H38FN3O7
Molecular Weight607.68 g/mol
Exact Mass607.27
IUPAC Name(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
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.O=C1NC(=O)c2ccccc21.[H][H].[H][H]
InChIInChI=1S/C25H29FN2O5.C8H5NO2.2H2/c1-27-25(30)19-14-17(24(29)28-10-5-9-21-31-11-6-12-32-21)13-18-22(16-7-3-2-4-8-16)20(15-26)33-23(18)19;10-7-5-3-1-2-4-6(5)8(11)9-7;;/h2-4,7-8,13-14,20-22H,5-6,9-12,15H2,1H3,(H,27,30)(H,28,29);1-4H,(H,9,10,11);2*1H/t20-,22+;;;/m1.../s1
InChIKeyNJADUVOPCORDHQ-QUMXLDOJSA-N
XLogP4.24
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate
CID 175212805
(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
(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-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
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122
4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione
CID 145379851
(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
(2R,3S)-5-N-[2-(4,4-difluoropiperidin-3-yl)ethyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987196
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.O=C1NC(=O)c2ccccc21.[H][H].[H][H].
What is the InChIKey of (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?
The InChIKey is NJADUVOPCORDHQ-QUMXLDOJSA-N. The full InChI is InChI=1S/C25H29FN2O5.C8H5NO2.2H2/c1-27-25(30)19-14-17(24(29)28-10-5-9-21-31-11-6-12-32-21)13-18-22(16-7-3-2-4-8-16)20(15-26)33-23(18)19;10-7-5-3-1-2-4-6(5)8(11)9-7;;/h2-4,7-8,13-14,20-22H,5-6,9-12,15H2,1H3,(H,27,30)(H,28,29);1-4H,(H,9,10,11);2*1H/t20-,22+;;;/m1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 607.68 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145379700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).