2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide

C24H28FN3O6 — CID 54648215

IUPAC2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C24H28FN3O6/c1-32-9-8-26-22(30)12-17-11-19-18-10-16(6-7-20(18)34-23(19)21(13-29)33-17)28-24(31)27-15-4-2-14(25)3-5-15/h2-7,10,17,19,21,23,29H,8-9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19+,21+,23-/m1/s1
InChIKeyCRKDXZHCMLJYOE-QXPQREGVSA-N
MW473.50 g/mol
LogP2.62
Rot. Bonds8

About 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide

2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 54648215) has the molecular formula C24H28FN3O6 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
PubChem CID54648215
Molecular FormulaC24H28FN3O6
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C24H28FN3O6/c1-32-9-8-26-22(30)12-17-11-19-18-10-16(6-7-20(18)34-23(19)21(13-29)33-17)28-24(31)27-15-4-2-14(25)3-5-15/h2-7,10,17,19,21,23,29H,8-9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19+,21+,23-/m1/s1
InChIKeyCRKDXZHCMLJYOE-QXPQREGVSA-N
XLogP2.62
TPSA118.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide (CID 54648215) is 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1.
What is the InChIKey of 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is CRKDXZHCMLJYOE-QXPQREGVSA-N. The full InChI is InChI=1S/C24H28FN3O6/c1-32-9-8-26-22(30)12-17-11-19-18-10-16(6-7-20(18)34-23(19)21(13-29)33-17)28-24(31)27-15-4-2-14(25)3-5-15/h2-7,10,17,19,21,23,29H,8-9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19+,21+,23-/m1/s1.
What are the key properties of 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?
2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 473.50 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54648215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).