N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide

C17H20F3N3O4S — CID 90289765

IUPACN-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@]3(CCOC3)C(N)=N2)c1
InChIInChI=1S/C17H20F3N3O4S/c1-15(9-28(25,26)17(13(21)23-15)5-6-27-8-17)11-7-10(3-4-12(11)18)22-14(24)16(2,19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,21,23)(H,22,24)/t15-,17-/m0/s1
InChIKeyNNOOPEWIEIHBTH-RDJZCZTQSA-N
MW419.43 g/mol
LogP1.58
Rot. Bonds3

About N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide

N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide (PubChem CID 90289765) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide
PubChem CID90289765
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC NameN-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@]3(CCOC3)C(N)=N2)c1
InChIInChI=1S/C17H20F3N3O4S/c1-15(9-28(25,26)17(13(21)23-15)5-6-27-8-17)11-7-10(3-4-12(11)18)22-14(24)16(2,19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,21,23)(H,22,24)/t15-,17-/m0/s1
InChIKeyNNOOPEWIEIHBTH-RDJZCZTQSA-N
XLogP1.58
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide?
The IUPAC name of N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide (CID 90289765) is N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide is CC(F)(F)C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@]3(CCOC3)C(N)=N2)c1.
What is the InChIKey of N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide?
The InChIKey is NNOOPEWIEIHBTH-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c1-15(9-28(25,26)17(13(21)23-15)5-6-27-8-17)11-7-10(3-4-12(11)18)22-14(24)16(2,19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,21,23)(H,22,24)/t15-,17-/m0/s1.
What are the key properties of N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide?
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide has a molecular weight of 419.43 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2,2-difluoropropanamide is sourced from PubChem (CID 90289765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).