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]propanamide

C17H22FN3O4S — CID 90289759

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]propanamide
SMILESCCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@]3(CCOC3)C(N)=N2)c1
InChIInChI=1S/C17H22FN3O4S/c1-3-14(22)20-11-4-5-13(18)12(8-11)16(2)10-26(23,24)17(15(19)21-16)6-7-25-9-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,19,21)(H,20,22)/t16-,17-/m0/s1
InChIKeyWIYQVDZHTXRLMI-IRXDYDNUSA-N
MW383.45 g/mol
LogP1.33
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]propanamide

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]propanamide (PubChem CID 90289759) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 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]propanamide.

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]propanamide
PubChem CID90289759
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
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]propanamide
SMILESCCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@]3(CCOC3)C(N)=N2)c1
InChIInChI=1S/C17H22FN3O4S/c1-3-14(22)20-11-4-5-13(18)12(8-11)16(2)10-26(23,24)17(15(19)21-16)6-7-25-9-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,19,21)(H,20,22)/t16-,17-/m0/s1
InChIKeyWIYQVDZHTXRLMI-IRXDYDNUSA-N
XLogP1.33
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.33
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]propanamide 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]propanamide?
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]propanamide (CID 90289759) 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]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is WIYQVDZHTXRLMI-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c1-3-14(22)20-11-4-5-13(18)12(8-11)16(2)10-26(23,24)17(15(19)21-16)6-7-25-9-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,19,21)(H,20,22)/t16-,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]propanamide?
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]propanamide has a molecular weight of 383.45 g/mol, XLogP of 1.33, 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]propanamide is sourced from PubChem (CID 90289759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).