8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

C20H24FN5O4 — CID 56683134

IUPAC8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCc3cn(CCF)nn3)c(=O)[nH]c12
InChIInChI=1S/C20H24FN5O4/c1-3-4-9-30-18-16(29-2)6-5-13-10-15(20(28)23-17(13)18)19(27)22-11-14-12-26(8-7-21)25-24-14/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyMEWJSKBKQBTZIF-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.21
Rot. Bonds10

About 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 56683134) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID56683134
Molecular FormulaC20H24FN5O4
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCc3cn(CCF)nn3)c(=O)[nH]c12
InChIInChI=1S/C20H24FN5O4/c1-3-4-9-30-18-16(29-2)6-5-13-10-15(20(28)23-17(13)18)19(27)22-11-14-12-26(8-7-21)25-24-14/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyMEWJSKBKQBTZIF-UHFFFAOYSA-N
XLogP2.21
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (CID 56683134) is 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is CCCCOc1c(OC)ccc2cc(C(=O)NCc3cn(CCF)nn3)c(=O)[nH]c12.
What is the InChIKey of 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is MEWJSKBKQBTZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4/c1-3-4-9-30-18-16(29-2)6-5-13-10-15(20(28)23-17(13)18)19(27)22-11-14-12-26(8-7-21)25-24-14/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56683134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).