(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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

C21H29Cl2N3O5 — CID 54658675

IUPAC(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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
SMILESCCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C21H29Cl2N3O5/c1-2-7-24-20(28)9-15-4-6-18-19(31-15)12-30-11-14(27)10-26(18)21(29)25-13-3-5-16(22)17(23)8-13/h3,5,8,14-15,18-19,27H,2,4,6-7,9-12H2,1H3,(H,24,28)(H,25,29)/t14-,15-,18-,19+/m1/s1
InChIKeyTYKLKFXPLGHACD-RGCFKVTRSA-N
MW474.39 g/mol
LogP3.05
Rot. Bonds5

About (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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

(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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 (PubChem CID 54658675) has the molecular formula C21H29Cl2N3O5 and a molecular weight of 474.39 g/mol. Its IUPAC name is (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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.

Molecular Properties

Compound Name(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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
PubChem CID54658675
Molecular FormulaC21H29Cl2N3O5
Molecular Weight474.39 g/mol
Exact Mass473.15
IUPAC Name(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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
SMILESCCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C21H29Cl2N3O5/c1-2-7-24-20(28)9-15-4-6-18-19(31-15)12-30-11-14(27)10-26(18)21(29)25-13-3-5-16(22)17(23)8-13/h3,5,8,14-15,18-19,27H,2,4,6-7,9-12H2,1H3,(H,24,28)(H,25,29)/t14-,15-,18-,19+/m1/s1
InChIKeyTYKLKFXPLGHACD-RGCFKVTRSA-N
XLogP3.05
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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 with MolForge

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Related Compounds

(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
(3R,6aS,8R,10aS)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54657923
(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
(3S,6aS,8S,10aS)-8-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658312
(3S,6aS,8S,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658502
2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54659305
(3S,6aS,8R,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658561
(3R,6aS,8S,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658566
(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,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 54659108
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658793
(3R,6aS,8S,10aS)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659152

Frequently Asked Questions

What is the IUPAC name of (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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?
The IUPAC name of (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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 54658675) is (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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.
What is the SMILES notation for (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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?
The canonical SMILES for (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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 is CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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?
The InChIKey is TYKLKFXPLGHACD-RGCFKVTRSA-N. The full InChI is InChI=1S/C21H29Cl2N3O5/c1-2-7-24-20(28)9-15-4-6-18-19(31-15)12-30-11-14(27)10-26(18)21(29)25-13-3-5-16(22)17(23)8-13/h3,5,8,14-15,18-19,27H,2,4,6-7,9-12H2,1H3,(H,24,28)(H,25,29)/t14-,15-,18-,19+/m1/s1.
What are the key properties of (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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?
(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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 has a molecular weight of 474.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-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 is sourced from PubChem (CID 54658675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).