N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide

C26H29F2N3O5 — CID 54655826

About N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide

N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide (PubChem CID 54655826) has the molecular formula C26H29F2N3O5 and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide
• PubChem CID: 54655826
• Molecular Formula: C26H29F2N3O5
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide
• SMILES: CCCNC(=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/C26H29F2N3O5/c1-3-8-29-24(32)13-19-5-6-21-23(36-19)14-35-22-7-4-18(12-20(22)26(34)31(21)2)30-25(33)15-9-16(27)11-17(28)10-15/h4,7,9-12,19,21,23H,3,5-6,8,13-14H2,1-2H3,(H,29,32)(H,30,33)/t19-,21-,23-/m0/s1
• InChIKey: GJVOISAPLIMXDP-RRPUWOKSSA-N
• XLogP: 3.51
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide?

The IUPAC name of N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide (CID 54655826) is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-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-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide?

The canonical SMILES for N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide is CCCNC(=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-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide?

The InChIKey is GJVOISAPLIMXDP-RRPUWOKSSA-N. The full InChI is InChI=1S/C26H29F2N3O5/c1-3-8-29-24(32)13-19-5-6-21-23(36-19)14-35-22-7-4-18(12-20(22)26(34)31(21)2)30-25(33)15-9-16(27)11-17(28)10-15/h4,7,9-12,19,21,23H,3,5-6,8,13-14H2,1-2H3,(H,29,32)(H,30,33)/t19-,21-,23-/m0/s1.

What are the key properties of N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide?

N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide has a molecular weight of 501.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide is sourced from PubChem (CID 54655826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).