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

C21H26FN5O4 — CID 56673163

IUPAC8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCCc3cn(CCF)nn3)c(=O)[nH]c12
InChIInChI=1S/C21H26FN5O4/c1-3-4-11-31-19-17(30-2)6-5-14-12-16(21(29)24-18(14)19)20(28)23-9-7-15-13-27(10-8-22)26-25-15/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyUUDSOVGGCULQFR-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.25
Rot. Bonds11

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

8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 56673163) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is 8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID56673163
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCCc3cn(CCF)nn3)c(=O)[nH]c12
InChIInChI=1S/C21H26FN5O4/c1-3-4-11-31-19-17(30-2)6-5-14-12-16(21(29)24-18(14)19)20(28)23-9-7-15-13-27(10-8-22)26-25-15/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyUUDSOVGGCULQFR-UHFFFAOYSA-N
XLogP2.25
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.25
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-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (CID 56673163) is 8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is CCCCOc1c(OC)ccc2cc(C(=O)NCCc3cn(CCF)nn3)c(=O)[nH]c12.
What is the InChIKey of 8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is UUDSOVGGCULQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-3-4-11-31-19-17(30-2)6-5-14-12-16(21(29)24-18(14)19)20(28)23-9-7-15-13-27(10-8-22)26-25-15/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56673163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).