(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

C26H32FN3O6 — CID 54658957

IUPAC(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
SMILESCOc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1
InChIInChI=1S/C26H32FN3O6/c1-34-20-7-4-6-18(11-20)29-26(33)30-14-19(31)15-35-16-24-23(30)10-9-21(36-24)12-25(32)28-13-17-5-2-3-8-22(17)27/h2-8,11,19,21,23-24,31H,9-10,12-16H2,1H3,(H,28,32)(H,29,33)/t19-,21+,23-,24+/m1/s1
InChIKeyXBRBVMDUTPVCPX-MHHVOYGZSA-N
MW501.56 g/mol
LogP2.68
Rot. Bonds6

About (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

(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 (PubChem CID 54658957) has the molecular formula C26H32FN3O6 and a molecular weight of 501.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54658957
Molecular FormulaC26H32FN3O6
Molecular Weight501.56 g/mol
Exact Mass501.23
IUPAC Name(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
SMILESCOc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1
InChIInChI=1S/C26H32FN3O6/c1-34-20-7-4-6-18(11-20)29-26(33)30-14-19(31)15-35-16-24-23(30)10-9-21(36-24)12-25(32)28-13-17-5-2-3-8-22(17)27/h2-8,11,19,21,23-24,31H,9-10,12-16H2,1H3,(H,28,32)(H,29,33)/t19-,21+,23-,24+/m1/s1
InChIKeyXBRBVMDUTPVCPX-MHHVOYGZSA-N
XLogP2.68
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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
(3S,6aR,8S,10aR)-3-hydroxy-N-(4-methoxyphenyl)-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660215
(3S,6aS,8R,10aS)-3-hydroxy-N-(4-methoxyphenyl)-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660218
(3S,6aS,8S,10aS)-8-[2-(cyclopentylamino)-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 54659539
(3S,6aS,8S,10aS)-8-[2-(dimethylamino)-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 54657799
(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659885
(3R,6aS,8R,10aS)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659733
(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,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
(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,8R,10aR)-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 54658347

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1.
What is the InChIKey of (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?
The InChIKey is XBRBVMDUTPVCPX-MHHVOYGZSA-N. The full InChI is InChI=1S/C26H32FN3O6/c1-34-20-7-4-6-18(11-20)29-26(33)30-14-19(31)15-35-16-24-23(30)10-9-21(36-24)12-25(32)28-13-17-5-2-3-8-22(17)27/h2-8,11,19,21,23-24,31H,9-10,12-16H2,1H3,(H,28,32)(H,29,33)/t19-,21+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.56 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54658957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).