2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid

C23H24FN3O6 — CID 54655661

About 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid

2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid (PubChem CID 54655661) has the molecular formula C23H24FN3O6 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
• PubChem CID: 54655661
• Molecular Formula: C23H24FN3O6
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.16
• IUPAC Name: 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
• SMILES: CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21
• InChI: InChI=1S/C23H24FN3O6/c1-27-18-8-7-14(11-21(28)29)33-20(18)12-32-19-9-6-13(10-15(19)22(27)30)25-23(31)26-17-5-3-2-4-16(17)24/h2-6,9-10,14,18,20H,7-8,11-12H2,1H3,(H,28,29)(H2,25,26,31)/t14-,18-,20-/m0/s1
• InChIKey: MOYHZEGGBPCTNO-DCPHZVHLSA-N
• XLogP: 3.33
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid (CID 54655661) is 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

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

What is the InChIKey of 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

The InChIKey is MOYHZEGGBPCTNO-DCPHZVHLSA-N. The full InChI is InChI=1S/C23H24FN3O6/c1-27-18-8-7-14(11-21(28)29)33-20(18)12-32-19-9-6-13(10-15(19)22(27)30)25-23(31)26-17-5-3-2-4-16(17)24/h2-6,9-10,14,18,20H,7-8,11-12H2,1H3,(H,28,29)(H2,25,26,31)/t14-,18-,20-/m0/s1.

What are the key properties of 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid has a molecular weight of 457.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid is sourced from PubChem (CID 54655661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).