2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide

C26H30FN3O6 — CID 54655565

IUPAC2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCOCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2
InChIInChI=1S/C26H30FN3O6/c1-30-21-9-8-18(12-24(31)28-13-16-5-3-4-6-20(16)27)36-23(21)14-35-22-10-7-17(11-19(22)26(30)33)29-25(32)15-34-2/h3-7,10-11,18,21,23H,8-9,12-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,21-,23+/m1/s1
InChIKeySYGWJDNQUITLCA-AAIMPIBUSA-N
MW499.54 g/mol
LogP2.50
Rot. Bonds7

About 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 54655565) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID54655565
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCOCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2
InChIInChI=1S/C26H30FN3O6/c1-30-21-9-8-18(12-24(31)28-13-16-5-3-4-6-20(16)27)36-23(21)14-35-22-10-7-17(11-19(22)26(30)33)29-25(32)15-34-2/h3-7,10-11,18,21,23H,8-9,12-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,21-,23+/m1/s1
InChIKeySYGWJDNQUITLCA-AAIMPIBUSA-N
XLogP2.50
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(2S,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54656161
2-[(2R,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-fluorophenyl)acetamide
CID 54654122
2-[(2R,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 54655174
2-[(2S,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54656997
2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide
CID 54656142
2-[(2R,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54655958
2-[(2S,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54655956
2-[(2R,4aS,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656029
2-[(2S,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide
CID 54654963
2-[(2R,4aS,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide
CID 54654957
2-[(2S,4aR,12aS)-8-[(3,4-difluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 54654703
2-[(2S,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 54655250

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 54655565) is 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide is COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2.
What is the InChIKey of 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is SYGWJDNQUITLCA-AAIMPIBUSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-30-21-9-8-18(12-24(31)28-13-16-5-3-4-6-20(16)27)36-23(21)14-35-22-10-7-17(11-19(22)26(30)33)29-25(32)15-34-2/h3-7,10-11,18,21,23H,8-9,12-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,21-,23+/m1/s1.
What are the key properties of 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 499.54 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 54655565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).