(2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide

C27H32F4N2O6 — CID 155717248

About (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide

(2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide (PubChem CID 155717248) has the molecular formula C27H32F4N2O6 and a molecular weight of 556.55 g/mol. Its IUPAC name is (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide
• PubChem CID: 155717248
• Molecular Formula: C27H32F4N2O6
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.22
• IUPAC Name: (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide
• SMILES: O=C(COC1CC(OC(F)CCF)C1)NC12CCC(NC(=O)[C@H]3CC(=O)c4cc(F)c(F)cc4O3)(CC1)CC2
• InChI: InChI=1S/C27H32F4N2O6/c28-8-1-23(31)38-16-9-15(10-16)37-14-24(35)32-26-2-5-27(6-3-26,7-4-26)33-25(36)22-13-20(34)17-11-18(29)19(30)12-21(17)39-22/h11-12,15-16,22-23H,1-10,13-14H2,(H,32,35)(H,33,36)/t15?,16?,22-,23?,26?,27?/m1/s1
• InChIKey: XGAVGMMMFIOQBQ-BBDOLPIVSA-N
• XLogP: 3.60
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide?

The IUPAC name of (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide (CID 155717248) is (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide.

What is the SMILES notation for (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide?

The canonical SMILES for (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide is O=C(COC1CC(OC(F)CCF)C1)NC12CCC(NC(=O)[C@H]3CC(=O)c4cc(F)c(F)cc4O3)(CC1)CC2.

What is the InChIKey of (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide?

The InChIKey is XGAVGMMMFIOQBQ-BBDOLPIVSA-N. The full InChI is InChI=1S/C27H32F4N2O6/c28-8-1-23(31)38-16-9-15(10-16)37-14-24(35)32-26-2-5-27(6-3-26,7-4-26)33-25(36)22-13-20(34)17-11-18(29)19(30)12-21(17)39-22/h11-12,15-16,22-23H,1-10,13-14H2,(H,32,35)(H,33,36)/t15?,16?,22-,23?,26?,27?/m1/s1.

What are the key properties of (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide?

(2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[[2-[3-(1,3-difluoropropoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 155717248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).