(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

C21H30ClN3O5 — CID 54659030

IUPAC(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
SMILESCCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1
InChIInChI=1S/C21H30ClN3O5/c1-2-8-23-20(27)10-17-6-7-18-19(30-17)13-29-12-16(26)11-25(18)21(28)24-15-5-3-4-14(22)9-15/h3-5,9,16-19,26H,2,6-8,10-13H2,1H3,(H,23,27)(H,24,28)/t16-,17-,18-,19+/m1/s1
InChIKeyAMOSMMFFMRAXPR-MKXGPGLRSA-N
MW439.94 g/mol
LogP2.40
Rot. Bonds5

About (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

(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 (PubChem CID 54659030) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54659030
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC Name(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
SMILESCCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1
InChIInChI=1S/C21H30ClN3O5/c1-2-8-23-20(27)10-17-6-7-18-19(30-17)13-29-12-16(26)11-25(18)21(28)24-15-5-3-4-14(22)9-15/h3-5,9,16-19,26H,2,6-8,10-13H2,1H3,(H,23,27)(H,24,28)/t16-,17-,18-,19+/m1/s1
InChIKeyAMOSMMFFMRAXPR-MKXGPGLRSA-N
XLogP2.40
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(3R,6aS,8S,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-(2-oxo-2-piperidin-1-ylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658569
(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-piperidin-1-ylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658570
(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
(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
(3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660480
(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
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,6aR,8R,10aR)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659769
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1.
What is the InChIKey of (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?
The InChIKey is AMOSMMFFMRAXPR-MKXGPGLRSA-N. The full InChI is InChI=1S/C21H30ClN3O5/c1-2-8-23-20(27)10-17-6-7-18-19(30-17)13-29-12-16(26)11-25(18)21(28)24-15-5-3-4-14(22)9-15/h3-5,9,16-19,26H,2,6-8,10-13H2,1H3,(H,23,27)(H,24,28)/t16-,17-,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.94 g/mol, XLogP of 2.40, 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-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 is sourced from PubChem (CID 54659030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).