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-difluoroacetamide

C16H18F3N3O4S — CID 90289767

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-difluoroacetamide
SMILESC[C@@]1(c2cc(NC(=O)C(F)F)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C16H18F3N3O4S/c1-15(8-27(24,25)16(14(20)22-15)4-5-26-7-16)10-6-9(2-3-11(10)17)21-13(23)12(18)19/h2-3,6,12H,4-5,7-8H2,1H3,(H2,20,22)(H,21,23)/t15-,16-/m0/s1
InChIKeyDNSGBFXBERCTKT-HOTGVXAUSA-N
MW405.40 g/mol
LogP1.19
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-difluoroacetamide

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-difluoroacetamide (PubChem CID 90289767) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 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-difluoroacetamide.

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-difluoroacetamide
PubChem CID90289767
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
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-difluoroacetamide
SMILESC[C@@]1(c2cc(NC(=O)C(F)F)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C16H18F3N3O4S/c1-15(8-27(24,25)16(14(20)22-15)4-5-26-7-16)10-6-9(2-3-11(10)17)21-13(23)12(18)19/h2-3,6,12H,4-5,7-8H2,1H3,(H2,20,22)(H,21,23)/t15-,16-/m0/s1
InChIKeyDNSGBFXBERCTKT-HOTGVXAUSA-N
XLogP1.19
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.19
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-difluoroacetamide 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-difluoroacetamide?
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-difluoroacetamide (CID 90289767) 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-difluoroacetamide.
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-difluoroacetamide?
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-difluoroacetamide is C[C@@]1(c2cc(NC(=O)C(F)F)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1.
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-difluoroacetamide?
The InChIKey is DNSGBFXBERCTKT-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-15(8-27(24,25)16(14(20)22-15)4-5-26-7-16)10-6-9(2-3-11(10)17)21-13(23)12(18)19/h2-3,6,12H,4-5,7-8H2,1H3,(H2,20,22)(H,21,23)/t15-,16-/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-difluoroacetamide?
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-difluoroacetamide has a molecular weight of 405.40 g/mol, XLogP of 1.19, 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-difluoroacetamide is sourced from PubChem (CID 90289767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).