2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

C30H32FN5O5 — CID 54653986

About 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 54653986) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
• PubChem CID: 54653986
• Molecular Formula: C30H32FN5O5
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
• SMILES: CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21
• InChI: InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25-,27+/m1/s1
• InChIKey: KLEFMXRWIUTPPC-RMXYQJDTSA-N
• XLogP: 3.99
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?

The IUPAC name of 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 54653986) is 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?

The canonical SMILES for 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21.

What is the InChIKey of 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?

The InChIKey is KLEFMXRWIUTPPC-RMXYQJDTSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25-,27+/m1/s1.

What are the key properties of 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?

2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 561.61 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 54653986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).