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

C24H25FN2O6 — CID 54656795

IUPACmethyl 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
SMILESCOC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1
InChIInChI=1S/C24H25FN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19-,21+/m0/s1
InChIKeyONBUVANDGSISIE-HFSMHLIXSA-N
MW456.47 g/mol
LogP3.02
Rot. Bonds4

About 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

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 (PubChem CID 54656795) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID54656795
Molecular FormulaC24H25FN2O6
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1
InChIInChI=1S/C24H25FN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19-,21+/m0/s1
InChIKeyONBUVANDGSISIE-HFSMHLIXSA-N
XLogP3.02
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54655676
N-[(2R,4aR,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54656060
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
N-[(2R,4aS,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54654876
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
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
N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54654713
2-[(2S,4aR,12aS)-8-[(3,5-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656923

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1.
What is the InChIKey of 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?
The InChIKey is ONBUVANDGSISIE-HFSMHLIXSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54656795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).