(3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C26H32FN3O5 — CID 54659276

IUPAC(3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESC[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1
InChIInChI=1S/C26H32FN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22-,23-,24+/m1/s1
InChIKeyGJTYTIMKVRFBBJ-UZKJWJASSA-N
MW485.56 g/mol
LogP3.23
Rot. Bonds5

About (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

(3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54659276) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

Compound Name(3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
PubChem CID54659276
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Name(3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESC[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1
InChIInChI=1S/C26H32FN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22-,23-,24+/m1/s1
InChIKeyGJTYTIMKVRFBBJ-UZKJWJASSA-N
XLogP3.23
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide with MolForge

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Related Compounds

(3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658821
2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54658150
2-[(3S,6aS,8S,10aS)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54658147
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54658196
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54658204
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54658203
(3S,6aS,8S,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658892
(3R,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659030
(3S,6aS,8R,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658344
(3R,6aR,8S,10aR)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658957
(3R,6aR,8R,10aR)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658954
(3S,6aR,8R,10aR)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659618

Frequently Asked Questions

What is the IUPAC name of (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The IUPAC name of (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54659276) is (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.
What is the SMILES notation for (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The canonical SMILES for (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1.
What is the InChIKey of (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The InChIKey is GJTYTIMKVRFBBJ-UZKJWJASSA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22-,23-,24+/m1/s1.
What are the key properties of (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
(3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54659276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).