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

C24H28FN3O5 — CID 46903371

IUPAC2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19+,21-,23-/m1/s1
InChIKeyUMXSQZGGXDMCPL-GUBFDYSESA-N
MW457.50 g/mol
LogP3.38
Rot. Bonds7

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

2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (PubChem CID 46903371) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
PubChem CID46903371
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19+,21-,23-/m1/s1
InChIKeyUMXSQZGGXDMCPL-GUBFDYSESA-N
XLogP3.38
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea
CID 53322360
2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 46903348
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
CID 46903362
2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 46903368
methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 46903945
methyl 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 46904083
US9789100, Example 20
CID 139208338
2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 46903343
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 46903351
2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 46903357
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 46903364
N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 46903374

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?
The IUPAC name of 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (CID 46903371) is 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is CCCNC(=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-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?
The InChIKey is UMXSQZGGXDMCPL-GUBFDYSESA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19+,21-,23-/m1/s1.
What are the key properties of 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?
2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide has a molecular weight of 457.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is sourced from PubChem (CID 46903371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).