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

C24H24F2N2O6 — CID 54655363

IUPACmethyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1
InChIInChI=1S/C24H24F2N2O6/c1-28-19-7-5-15(11-22(29)32-2)34-21(19)12-33-20-8-4-14(10-16(20)24(28)31)27-23(30)13-3-6-17(25)18(26)9-13/h3-4,6,8-10,15,19,21H,5,7,11-12H2,1-2H3,(H,27,30)/t15-,19-,21+/m1/s1
InChIKeyYSSOTBOETUWHJY-VMRPVKRXSA-N
MW474.46 g/mol
LogP3.16
Rot. Bonds4

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

methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (PubChem CID 54655363) has the molecular formula C24H24F2N2O6 and a molecular weight of 474.46 g/mol. Its IUPAC name is methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
PubChem CID54655363
Molecular FormulaC24H24F2N2O6
Molecular Weight474.46 g/mol
Exact Mass474.16
IUPAC Namemethyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1
InChIInChI=1S/C24H24F2N2O6/c1-28-19-7-5-15(11-22(29)32-2)34-21(19)12-33-20-8-4-14(10-16(20)24(28)31)27-23(30)13-3-6-17(25)18(26)9-13/h3-4,6,8-10,15,19,21H,5,7,11-12H2,1-2H3,(H,27,30)/t15-,19-,21+/m1/s1
InChIKeyYSSOTBOETUWHJY-VMRPVKRXSA-N
XLogP3.16
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[(2S,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656107
N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54656433
methyl 2-[(2S,4aS,12aS)-8-[(3-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656795
N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54657204
N-[(2R,4aS,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54654283
methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654654
methyl 2-[(2R,4aR,12aS)-8-[(3-chlorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654355
methyl 2-[(2S,4aS,12aR)-8-[(3-methoxybenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656273
methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54657172
2-[(2S,4aR,12aS)-8-[(4-chlorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54654044
2-[(2S,4aS,12aS)-8-[(4-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656363
methyl 2-[(2R,4aR,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54657169

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (CID 54655363) is methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1.
What is the InChIKey of methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The InChIKey is YSSOTBOETUWHJY-VMRPVKRXSA-N. The full InChI is InChI=1S/C24H24F2N2O6/c1-28-19-7-5-15(11-22(29)32-2)34-21(19)12-33-20-8-4-14(10-16(20)24(28)31)27-23(30)13-3-6-17(25)18(26)9-13/h3-4,6,8-10,15,19,21H,5,7,11-12H2,1-2H3,(H,27,30)/t15-,19-,21+/m1/s1.
What are the key properties of methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate has a molecular weight of 474.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is sourced from PubChem (CID 54655363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).