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

C30H32FN3O7S — CID 54654249

IUPAC2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1
InChIInChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25+,27-/m0/s1
InChIKeyMRUYUJCJGOFQDV-RWUBSVTLSA-N
MW597.67 g/mol
LogP3.72
Rot. Bonds8

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

2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 54654249) has the molecular formula C30H32FN3O7S and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID54654249
Molecular FormulaC30H32FN3O7S
Molecular Weight597.67 g/mol
Exact Mass597.19
IUPAC Name2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1
InChIInChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25+,27-/m0/s1
InChIKeyMRUYUJCJGOFQDV-RWUBSVTLSA-N
XLogP3.72
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(2S,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-benzylacetamide
CID 54657353
2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide
CID 54655671
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-acetamido-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 134830299
2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide
CID 54654348
2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655625
N-[(2S,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide
CID 54654057
2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 54654080
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
N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
CID 54655840
2-[(2R,4aR,12aR)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54654020
methyl 2-[(2S,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656328

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 54654249) is 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1.
What is the InChIKey of 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is MRUYUJCJGOFQDV-RWUBSVTLSA-N. The full InChI is InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25+,27-/m0/s1.
What are the key properties of 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 597.67 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54654249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).