N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide

C23H28N4O6 — CID 54656567

IUPACN-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1
InChIInChI=1S/C23H28N4O6/c1-4-24-21(28)11-15-6-7-18-20(32-15)12-31-19-8-5-14(10-16(19)23(30)27(18)3)25-22(29)17-9-13(2)33-26-17/h5,8-10,15,18,20H,4,6-7,11-12H2,1-3H3,(H,24,28)(H,25,29)/t15-,18+,20+/m1/s1
InChIKeyGAQGIIUTLZVZSQ-BPAFIMBUSA-N
MW456.50 g/mol
LogP2.14
Rot. Bonds5

About N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 54656567) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID54656567
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC NameN-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1
InChIInChI=1S/C23H28N4O6/c1-4-24-21(28)11-15-6-7-18-20(32-15)12-31-19-8-5-14(10-16(19)23(30)27(18)3)25-22(29)17-9-13(2)33-26-17/h5,8-10,15,18,20H,4,6-7,11-12H2,1-3H3,(H,24,28)(H,25,29)/t15-,18+,20+/m1/s1
InChIKeyGAQGIIUTLZVZSQ-BPAFIMBUSA-N
XLogP2.14
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 54657147
N-[(2R,4aS,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 54655908
N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 54655147
N-[(2S,4aR,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 54654017
2-[(2R,4aS,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54654218
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 54655263
N-[(2S,4aR,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide
CID 54657156
N-[(2S,4aR,12aS)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]benzamide
CID 54655356
2-[(2R,4aS,12aS)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656747
N-[(2S,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
CID 54656551
2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(2-phenylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656471
2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656960

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 54656567) is N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide is CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1.
What is the InChIKey of N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is GAQGIIUTLZVZSQ-BPAFIMBUSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-4-24-21(28)11-15-6-7-18-20(32-15)12-31-19-8-5-14(10-16(19)23(30)27(18)3)25-22(29)17-9-13(2)33-26-17/h5,8-10,15,18,20H,4,6-7,11-12H2,1-3H3,(H,24,28)(H,25,29)/t15-,18+,20+/m1/s1.
What are the key properties of N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54656567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).