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]-1-methylcyclopropane-1-carboxamide

C19H24FN3O4S — CID 90289799

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]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@]4(CCOC4)C(N)=N3)c2)CC1
InChIInChI=1S/C19H24FN3O4S/c1-17(5-6-17)16(24)22-12-3-4-14(20)13(9-12)18(2)11-28(25,26)19(15(21)23-18)7-8-27-10-19/h3-4,9H,5-8,10-11H2,1-2H3,(H2,21,23)(H,22,24)/t18-,19-/m0/s1
InChIKeyVUDHVLDMTCOZNK-OALUTQOASA-N
MW409.48 g/mol
LogP1.72
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]-1-methylcyclopropane-1-carboxamide

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]-1-methylcyclopropane-1-carboxamide (PubChem CID 90289799) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 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]-1-methylcyclopropane-1-carboxamide.

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]-1-methylcyclopropane-1-carboxamide
PubChem CID90289799
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
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]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@]4(CCOC4)C(N)=N3)c2)CC1
InChIInChI=1S/C19H24FN3O4S/c1-17(5-6-17)16(24)22-12-3-4-14(20)13(9-12)18(2)11-28(25,26)19(15(21)23-18)7-8-27-10-19/h3-4,9H,5-8,10-11H2,1-2H3,(H2,21,23)(H,22,24)/t18-,19-/m0/s1
InChIKeyVUDHVLDMTCOZNK-OALUTQOASA-N
XLogP1.72
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.72
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]-1-methylcyclopropane-1-carboxamide 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]-1-methylcyclopropane-1-carboxamide?
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]-1-methylcyclopropane-1-carboxamide (CID 90289799) 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]-1-methylcyclopropane-1-carboxamide.
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]-1-methylcyclopropane-1-carboxamide?
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]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@]4(CCOC4)C(N)=N3)c2)CC1.
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]-1-methylcyclopropane-1-carboxamide?
The InChIKey is VUDHVLDMTCOZNK-OALUTQOASA-N. The full InChI is InChI=1S/C19H24FN3O4S/c1-17(5-6-17)16(24)22-12-3-4-14(20)13(9-12)18(2)11-28(25,26)19(15(21)23-18)7-8-27-10-19/h3-4,9H,5-8,10-11H2,1-2H3,(H2,21,23)(H,22,24)/t18-,19-/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]-1-methylcyclopropane-1-carboxamide?
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]-1-methylcyclopropane-1-carboxamide has a molecular weight of 409.48 g/mol, XLogP of 1.72, 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]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 90289799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).