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

C24H25F2N3O5 — CID 54654165

About 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

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 (PubChem CID 54654165) has the molecular formula C24H25F2N3O5 and a molecular weight of 473.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54654165
• Molecular Formula: C24H25F2N3O5
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.18
• IUPAC Name: 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
• SMILES: CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19+,21+/m1/s1
• InChIKey: RQAOUBOGQGVTCU-LMNJBCLMSA-N
• XLogP: 2.73
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1.

What is the InChIKey of 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?

The InChIKey is RQAOUBOGQGVTCU-LMNJBCLMSA-N. The full InChI is InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19+,21+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 473.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54654165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).