1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide

C17H15F3N4O3 — CID 124756282

IUPAC1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)N[C@@H](C)c2nc(C)no2)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C17H15F3N4O3/c1-4-24-6-10(16(26)21-7(2)17-22-8(3)23-27-17)15(25)9-5-11(18)12(19)13(20)14(9)24/h5-7H,4H2,1-3H3,(H,21,26)/t7-/m0/s1
InChIKeySIGRVBOYMHTMCP-ZETCQYMHSA-N
MW380.33 g/mol
LogP2.62
Rot. Bonds4

About 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide

1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide (PubChem CID 124756282) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide
PubChem CID124756282
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)N[C@@H](C)c2nc(C)no2)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C17H15F3N4O3/c1-4-24-6-10(16(26)21-7(2)17-22-8(3)23-27-17)15(25)9-5-11(18)12(19)13(20)14(9)24/h5-7H,4H2,1-3H3,(H,21,26)/t7-/m0/s1
InChIKeySIGRVBOYMHTMCP-ZETCQYMHSA-N
XLogP2.62
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide (CID 124756282) is 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)N[C@@H](C)c2nc(C)no2)c(=O)c2cc(F)c(F)c(F)c21.
What is the InChIKey of 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is SIGRVBOYMHTMCP-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-4-24-6-10(16(26)21-7(2)17-22-8(3)23-27-17)15(25)9-5-11(18)12(19)13(20)14(9)24/h5-7H,4H2,1-3H3,(H,21,26)/t7-/m0/s1.
What are the key properties of 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide?
1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 380.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7,8-trifluoro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 124756282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).