2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate

C25H28FN3O6 — CID 175212805

IUPAC2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate
SMILESCNC(=O)c1cc(C(=O)NCCOC(=O)N2CCOCC2)cc2c1OC(CF)C2c1ccccc1
InChIInChI=1S/C25H28FN3O6/c1-27-24(31)19-14-17(23(30)28-7-10-34-25(32)29-8-11-33-12-9-29)13-18-21(16-5-3-2-4-6-16)20(15-26)35-22(18)19/h2-6,13-14,20-21H,7-12,15H2,1H3,(H,27,31)(H,28,30)
InChIKeyBZTYYIDVRBCKKF-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.11
Rot. Bonds7

About 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate

2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate (PubChem CID 175212805) has the molecular formula C25H28FN3O6 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate.

Molecular Properties

Compound Name2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate
PubChem CID175212805
Molecular FormulaC25H28FN3O6
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate
SMILESCNC(=O)c1cc(C(=O)NCCOC(=O)N2CCOCC2)cc2c1OC(CF)C2c1ccccc1
InChIInChI=1S/C25H28FN3O6/c1-27-24(31)19-14-17(23(30)28-7-10-34-25(32)29-8-11-33-12-9-29)13-18-21(16-5-3-2-4-6-16)20(15-26)35-22(18)19/h2-6,13-14,20-21H,7-12,15H2,1H3,(H,27,31)(H,28,30)
InChIKeyBZTYYIDVRBCKKF-UHFFFAOYSA-N
XLogP2.11
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
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)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 161223941
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
(3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid
CID 175208739
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
(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987308
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate?
The IUPAC name of 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate (CID 175212805) is 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate.
What is the SMILES notation for 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate?
The canonical SMILES for 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate is CNC(=O)c1cc(C(=O)NCCOC(=O)N2CCOCC2)cc2c1OC(CF)C2c1ccccc1.
What is the InChIKey of 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate?
The InChIKey is BZTYYIDVRBCKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6/c1-27-24(31)19-14-17(23(30)28-7-10-34-25(32)29-8-11-33-12-9-29)13-18-21(16-5-3-2-4-6-16)20(15-26)35-22(18)19/h2-6,13-14,20-21H,7-12,15H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate?
2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate has a molecular weight of 485.51 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate is sourced from PubChem (CID 175212805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).