4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile

C17H11ClFN3O — CID 118955730

IUPAC4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1F
InChIInChI=1S/C17H11ClFN3O/c18-13-2-4-16-11(6-13)5-12(17(23)22-16)9-21-14-3-1-10(8-20)15(19)7-14/h1-7,21H,9H2,(H,22,23)
InChIKeyKZRMUFFPMBYBAV-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.80
Rot. Bonds3

About 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile

4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile (PubChem CID 118955730) has the molecular formula C17H11ClFN3O and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile
PubChem CID118955730
Molecular FormulaC17H11ClFN3O
Molecular Weight327.75 g/mol
Exact Mass327.06
IUPAC Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1F
InChIInChI=1S/C17H11ClFN3O/c18-13-2-4-16-11(6-13)5-12(17(23)22-16)9-21-14-3-1-10(8-20)15(19)7-14/h1-7,21H,9H2,(H,22,23)
InChIKeyKZRMUFFPMBYBAV-UHFFFAOYSA-N
XLogP3.80
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile (CID 118955730) is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile is N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1F.
What is the InChIKey of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile?
The InChIKey is KZRMUFFPMBYBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O/c18-13-2-4-16-11(6-13)5-12(17(23)22-16)9-21-14-3-1-10(8-20)15(19)7-14/h1-7,21H,9H2,(H,22,23).
What are the key properties of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile?
4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile has a molecular weight of 327.75 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 118955730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).