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

C23H26FN3O6S — CID 54655799

IUPAC2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1
InChIInChI=1S/C23H26FN3O6S/c1-25-22(28)12-16-6-9-19-21(33-16)13-32-20-10-5-15(11-18(20)23(29)27(19)2)26-34(30,31)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,26H,6,9,12-13H2,1-2H3,(H,25,28)/t16-,19-,21-/m1/s1
InChIKeyYOTCKUMJWKXQMJ-OZOXKJRCSA-N
MW491.54 g/mol
LogP2.14
Rot. Bonds5

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

2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide (PubChem CID 54655799) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
PubChem CID54655799
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1
InChIInChI=1S/C23H26FN3O6S/c1-25-22(28)12-16-6-9-19-21(33-16)13-32-20-10-5-15(11-18(20)23(29)27(19)2)26-34(30,31)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,26H,6,9,12-13H2,1-2H3,(H,25,28)/t16-,19-,21-/m1/s1
InChIKeyYOTCKUMJWKXQMJ-OZOXKJRCSA-N
XLogP2.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654071
methyl 2-[(2S,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654066
2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655539
2-[(2R,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655542
2-[(2R,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]acetic acid
CID 54654630
N-[(2R,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide
CID 54654165
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
methyl 2-[(2R,4aS,12aR)-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 54656329
methyl 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]acetate
CID 54656324
2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656013
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-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54654969

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide (CID 54655799) is 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide is CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1.
What is the InChIKey of 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?
The InChIKey is YOTCKUMJWKXQMJ-OZOXKJRCSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-25-22(28)12-16-6-9-19-21(33-16)13-32-20-10-5-15(11-18(20)23(29)27(19)2)26-34(30,31)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,26H,6,9,12-13H2,1-2H3,(H,25,28)/t16-,19-,21-/m1/s1.
What are the key properties of 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?
2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide has a molecular weight of 491.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide is sourced from PubChem (CID 54655799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).