4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one

C22H12BrClFN3O2 — CID 134247887

IUPAC4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(F)c1)c1c(-c2cncc(Br)c2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C22H12BrClFN3O2/c23-14-6-13(9-27-10-14)20-17-7-15(24)2-3-18(17)28-22(30)21(20)19(29)4-1-12-5-16(25)11-26-8-12/h1-11H,(H,28,30)/b4-1+
InChIKeyYPUWRCPFWQUISH-DAFODLJHSA-N
MW484.71 g/mol
LogP5.44
Rot. Bonds4

About 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one

4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one (PubChem CID 134247887) has the molecular formula C22H12BrClFN3O2 and a molecular weight of 484.71 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
PubChem CID134247887
Molecular FormulaC22H12BrClFN3O2
Molecular Weight484.71 g/mol
Exact Mass482.98
IUPAC Name4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(F)c1)c1c(-c2cncc(Br)c2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C22H12BrClFN3O2/c23-14-6-13(9-27-10-14)20-17-7-15(24)2-3-18(17)28-22(30)21(20)19(29)4-1-12-5-16(25)11-26-8-12/h1-11H,(H,28,30)/b4-1+
InChIKeyYPUWRCPFWQUISH-DAFODLJHSA-N
XLogP5.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one?
The IUPAC name of 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one (CID 134247887) is 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one?
The canonical SMILES for 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one is O=C(/C=C/c1cncc(F)c1)c1c(-c2cncc(Br)c2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one?
The InChIKey is YPUWRCPFWQUISH-DAFODLJHSA-N. The full InChI is InChI=1S/C22H12BrClFN3O2/c23-14-6-13(9-27-10-14)20-17-7-15(24)2-3-18(17)28-22(30)21(20)19(29)4-1-12-5-16(25)11-26-8-12/h1-11H,(H,28,30)/b4-1+.
What are the key properties of 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one?
4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one has a molecular weight of 484.71 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one is sourced from PubChem (CID 134247887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).