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

C20H27N3O5 — CID 54654218

IUPAC2-[(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
SMILESCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1
InChIInChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16+,18+/m1/s1
InChIKeyWVVDCAKHEAPTNY-HFTRVMKXSA-N
MW389.45 g/mol
LogP1.55
Rot. Bonds4

About 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

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 (PubChem CID 54654218) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54654218
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[(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
SMILESCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1
InChIInChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16+,18+/m1/s1
InChIKeyWVVDCAKHEAPTNY-HFTRVMKXSA-N
XLogP1.55
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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,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
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
2-[(2S,4aS,12aR)-8-[(4-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655338
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,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54655578
2-[(2S,4aR,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54655876
N-[(2S,4aR,12aR)-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]propanamide
CID 54656877
N-[(2R,4aR,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]butanamide
CID 54657176
2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54655875
2-[(2S,4aS,12aR)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1.
What is the InChIKey of 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?
The InChIKey is WVVDCAKHEAPTNY-HFTRVMKXSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.45 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54654218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).