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

C28H28FN3O5 — CID 54646417

IUPAC2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1
InChIInChI=1S/C28H28FN3O5/c29-19-3-1-2-18(10-19)15-31-26(34)14-21-13-23-22-12-20(32-27(35)11-17-6-8-30-9-7-17)4-5-24(22)37-28(23)25(16-33)36-21/h1-10,12,21,23,25,28,33H,11,13-16H2,(H,31,34)(H,32,35)/t21-,23+,25+,28-/m1/s1
InChIKeyJTKPUOMASGTZAW-IBFWWDTPSA-N
MW505.55 g/mol
LogP3.10
Rot. Bonds8

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

2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 54646417) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID54646417
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC Name2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1
InChIInChI=1S/C28H28FN3O5/c29-19-3-1-2-18(10-19)15-31-26(34)14-21-13-23-22-12-20(32-27(35)11-17-6-8-30-9-7-17)4-5-24(22)37-28(23)25(16-33)36-21/h1-10,12,21,23,25,28,33H,11,13-16H2,(H,31,34)(H,32,35)/t21-,23+,25+,28-/m1/s1
InChIKeyJTKPUOMASGTZAW-IBFWWDTPSA-N
XLogP3.10
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 54646417) is 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide is O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1.
What is the InChIKey of 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is JTKPUOMASGTZAW-IBFWWDTPSA-N. The full InChI is InChI=1S/C28H28FN3O5/c29-19-3-1-2-18(10-19)15-31-26(34)14-21-13-23-22-12-20(32-27(35)11-17-6-8-30-9-7-17)4-5-24(22)37-28(23)25(16-33)36-21/h1-10,12,21,23,25,28,33H,11,13-16H2,(H,31,34)(H,32,35)/t21-,23+,25+,28-/m1/s1.
What are the key properties of 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 505.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 54646417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).