N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide

C27H30FN3O5 — CID 54655676

About N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide

N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide (PubChem CID 54655676) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
• PubChem CID: 54655676
• Molecular Formula: C27H30FN3O5
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
• SMILES: CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21
• InChI: InChI=1S/C27H30FN3O5/c1-31-22-10-9-20(14-25(32)29-18-6-3-7-18)36-24(22)15-35-23-11-8-19(13-21(23)27(31)34)30-26(33)16-4-2-5-17(28)12-16/h2,4-5,8,11-13,18,20,22,24H,3,6-7,9-10,14-15H2,1H3,(H,29,32)(H,30,33)/t20-,22-,24+/m1/s1
• InChIKey: MMIZJRQVJJRXBP-BKULYWANSA-N
• XLogP: 3.52
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide?

The IUPAC name of N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide (CID 54655676) is N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide?

The canonical SMILES for N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide is CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21.

What is the InChIKey of N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide?

The InChIKey is MMIZJRQVJJRXBP-BKULYWANSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-31-22-10-9-20(14-25(32)29-18-6-3-7-18)36-24(22)15-35-23-11-8-19(13-21(23)27(31)34)30-26(33)16-4-2-5-17(28)12-16/h2,4-5,8,11-13,18,20,22,24H,3,6-7,9-10,14-15H2,1H3,(H,29,32)(H,30,33)/t20-,22-,24+/m1/s1.

What are the key properties of N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide?

N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide has a molecular weight of 495.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide is sourced from PubChem (CID 54655676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).