N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide

C17H12ClFN2O2 — CID 139936877

IUPACN-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(c1c[nH]c2c(F)cccc2c1=O)N(Cl)Cc1ccccc1
InChIInChI=1S/C17H12ClFN2O2/c18-21(10-11-5-2-1-3-6-11)17(23)13-9-20-15-12(16(13)22)7-4-8-14(15)19/h1-9H,10H2,(H,20,22)
InChIKeyLGWMZDPMMKNFMH-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.46
Rot. Bonds3

About N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide

N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 139936877) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
PubChem CID139936877
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC NameN-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(c1c[nH]c2c(F)cccc2c1=O)N(Cl)Cc1ccccc1
InChIInChI=1S/C17H12ClFN2O2/c18-21(10-11-5-2-1-3-6-11)17(23)13-9-20-15-12(16(13)22)7-4-8-14(15)19/h1-9H,10H2,(H,20,22)
InChIKeyLGWMZDPMMKNFMH-UHFFFAOYSA-N
XLogP3.46
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide (CID 139936877) is N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide is O=C(c1c[nH]c2c(F)cccc2c1=O)N(Cl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is LGWMZDPMMKNFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c18-21(10-11-5-2-1-3-6-11)17(23)13-9-20-15-12(16(13)22)7-4-8-14(15)19/h1-9H,10H2,(H,20,22).
What are the key properties of N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 330.75 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 139936877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).