2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide

C29H31F3N6O5 — CID 71152878

IUPAC2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide
SMILESNC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C29H31F3N6O5/c30-19-14-34-20-2-4-23(41-12-11-29(31,32)26(33)40)38-24(20)18(19)5-6-28-9-7-27(8-10-28,16-43-28)35-13-17-1-3-21-25(36-17)37-22(39)15-42-21/h1-4,14,35H,5-13,15-16H2,(H2,33,40)(H,36,37,39)
InChIKeyATPGZRKICBQLSQ-UHFFFAOYSA-N
MW600.60 g/mol
LogP3.19
Rot. Bonds11

About 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide

2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide (PubChem CID 71152878) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide.

Molecular Properties

Compound Name2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide
PubChem CID71152878
Molecular FormulaC29H31F3N6O5
Molecular Weight600.60 g/mol
Exact Mass600.23
IUPAC Name2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide
SMILESNC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C29H31F3N6O5/c30-19-14-34-20-2-4-23(41-12-11-29(31,32)26(33)40)38-24(20)18(19)5-6-28-9-7-27(8-10-28,16-43-28)35-13-17-1-3-21-25(36-17)37-22(39)15-42-21/h1-4,14,35H,5-13,15-16H2,(H2,33,40)(H,36,37,39)
InChIKeyATPGZRKICBQLSQ-UHFFFAOYSA-N
XLogP3.19
TPSA150.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide?
The IUPAC name of 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide (CID 71152878) is 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide.
What is the SMILES notation for 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide?
The canonical SMILES for 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide is NC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide?
The InChIKey is ATPGZRKICBQLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O5/c30-19-14-34-20-2-4-23(41-12-11-29(31,32)26(33)40)38-24(20)18(19)5-6-28-9-7-27(8-10-28,16-43-28)35-13-17-1-3-21-25(36-17)37-22(39)15-42-21/h1-4,14,35H,5-13,15-16H2,(H2,33,40)(H,36,37,39).
What are the key properties of 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide?
2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide has a molecular weight of 600.60 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanamide is sourced from PubChem (CID 71152878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).