2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide

C29H37FN4O6S — CID 54654141

IUPAC2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESCN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21
InChIInChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
InChIKeyTUUZOQPHVDGSNW-AVPJRLCVSA-N
MW588.70 g/mol
LogP3.00
Rot. Bonds8

About 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide

2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 54654141) has the molecular formula C29H37FN4O6S and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID54654141
Molecular FormulaC29H37FN4O6S
Molecular Weight588.70 g/mol
Exact Mass588.24
IUPAC Name2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESCN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21
InChIInChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
InChIKeyTUUZOQPHVDGSNW-AVPJRLCVSA-N
XLogP3.00
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide (CID 54654141) is 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide is CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21.
What is the InChIKey of 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is TUUZOQPHVDGSNW-AVPJRLCVSA-N. The full InChI is InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1.
What are the key properties of 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 588.70 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 54654141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).