N-[(2R,4aR,12aR)-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]-4-fluorobenzamide

C27H30FN3O6 — CID 54656642

About N-[(2R,4aR,12aR)-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]-4-fluorobenzamide

N-[(2R,4aR,12aR)-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]-4-fluorobenzamide (PubChem CID 54656642) has the molecular formula C27H30FN3O6 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[(2R,4aR,12aR)-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]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2R,4aR,12aR)-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]-4-fluorobenzamide
• PubChem CID: 54656642
• Molecular Formula: C27H30FN3O6
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[(2R,4aR,12aR)-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]-4-fluorobenzamide
• SMILES: CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21
• InChI: InChI=1S/C27H30FN3O6/c1-30-22-8-7-20(15-25(32)31-10-12-35-13-11-31)37-24(22)16-36-23-9-6-19(14-21(23)27(30)34)29-26(33)17-2-4-18(28)5-3-17/h2-6,9,14,20,22,24H,7-8,10-13,15-16H2,1H3,(H,29,33)/t20-,22-,24+/m1/s1
• InChIKey: YHHVFWDFQMROBE-BKULYWANSA-N
• XLogP: 2.71
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,12aR)-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]-4-fluorobenzamide?

The IUPAC name of N-[(2R,4aR,12aR)-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]-4-fluorobenzamide (CID 54656642) is N-[(2R,4aR,12aR)-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]-4-fluorobenzamide.

What is the SMILES notation for N-[(2R,4aR,12aR)-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]-4-fluorobenzamide?

The canonical SMILES for N-[(2R,4aR,12aR)-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]-4-fluorobenzamide is CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21.

What is the InChIKey of N-[(2R,4aR,12aR)-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]-4-fluorobenzamide?

The InChIKey is YHHVFWDFQMROBE-BKULYWANSA-N. The full InChI is InChI=1S/C27H30FN3O6/c1-30-22-8-7-20(15-25(32)31-10-12-35-13-11-31)37-24(22)16-36-23-9-6-19(14-21(23)27(30)34)29-26(33)17-2-4-18(28)5-3-17/h2-6,9,14,20,22,24H,7-8,10-13,15-16H2,1H3,(H,29,33)/t20-,22-,24+/m1/s1.

What are the key properties of N-[(2R,4aR,12aR)-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]-4-fluorobenzamide?

N-[(2R,4aR,12aR)-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]-4-fluorobenzamide has a molecular weight of 511.55 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aR,12aR)-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]-4-fluorobenzamide is sourced from PubChem (CID 54656642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).