2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H29FN4O6S — CID 54659435

IUPAC2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1
InChIInChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)7-6-18(33-20)8-21(29)24-9-15-2-4-16(23)5-3-15/h2-5,11,14,17-20,28H,6-10,12-13H2,1H3,(H,24,29)/t17-,18-,19+,20-/m0/s1
InChIKeyQOZSIKXMAMWTSD-HAGHYFMRSA-N
MW496.56 g/mol
LogP0.56
Rot. Bonds6

About 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 54659435) has the molecular formula C22H29FN4O6S and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID54659435
Molecular FormulaC22H29FN4O6S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1
InChIInChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)7-6-18(33-20)8-21(29)24-9-15-2-4-16(23)5-3-15/h2-5,11,14,17-20,28H,6-10,12-13H2,1H3,(H,24,29)/t17-,18-,19+,20-/m0/s1
InChIKeyQOZSIKXMAMWTSD-HAGHYFMRSA-N
XLogP0.56
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54659438
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54658010
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54658009
methyl 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 54657551
2-[(3R,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide
CID 134829541
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54658175
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54657880
2-[(3R,6aS,8R,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54658068
(3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659968
2-[(3S,6aS,8R,10aS)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54660254
2-[(3R,6aR,8R,10aR)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54660259
(3R,6aR,8S,10aR)-N-(3,4-dichlorophenyl)-8-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659288

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 54659435) is 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1.
What is the InChIKey of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is QOZSIKXMAMWTSD-HAGHYFMRSA-N. The full InChI is InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)7-6-18(33-20)8-21(29)24-9-15-2-4-16(23)5-3-15/h2-5,11,14,17-20,28H,6-10,12-13H2,1H3,(H,24,29)/t17-,18-,19+,20-/m0/s1.
What are the key properties of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 496.56 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 54659435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).