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

C45H24BrCl2F2N7O4 — CID 158892596

IUPAC4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1.O=C(/C=C/c1cncc(F)c1)c1c(-c2cncc(Br)c2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H12ClFN4O2.C22H12BrClFN3O2/c24-16-2-3-19-18(7-16)21(15-5-14(8-26)10-27-11-15)22(23(31)29-19)20(30)4-1-13-6-17(25)12-28-9-13;23-14-6-13(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/h1-7,9-12H,(H,29,31);1-11H,(H,28,30)/b2*4-1+
InChIKeyJEKSLBJGJXFZPV-FIHNCOCPSA-N
MW915.54 g/mol
LogP9.98
Rot. Bonds8

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

4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile (PubChem CID 158892596) has the molecular formula C45H24BrCl2F2N7O4 and a molecular weight of 915.54 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;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile
PubChem CID158892596
Molecular FormulaC45H24BrCl2F2N7O4
Molecular Weight915.54 g/mol
Exact Mass913.04
IUPAC Name4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1.O=C(/C=C/c1cncc(F)c1)c1c(-c2cncc(Br)c2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H12ClFN4O2.C22H12BrClFN3O2/c24-16-2-3-19-18(7-16)21(15-5-14(8-26)10-27-11-15)22(23(31)29-19)20(30)4-1-13-6-17(25)12-28-9-13;23-14-6-13(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/h1-7,9-12H,(H,29,31);1-11H,(H,28,30)/b2*4-1+
InChIKeyJEKSLBJGJXFZPV-FIHNCOCPSA-N
XLogP9.98
TPSA175.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.54
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile with MolForge

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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;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile?
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;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile (CID 158892596) is 4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile.
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;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile?
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;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1.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;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile?
The InChIKey is JEKSLBJGJXFZPV-FIHNCOCPSA-N. The full InChI is InChI=1S/C23H12ClFN4O2.C22H12BrClFN3O2/c24-16-2-3-19-18(7-16)21(15-5-14(8-26)10-27-11-15)22(23(31)29-19)20(30)4-1-13-6-17(25)12-28-9-13;23-14-6-13(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/h1-7,9-12H,(H,29,31);1-11H,(H,28,30)/b2*4-1+.
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;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile?
4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile has a molecular weight of 915.54 g/mol, XLogP of 9.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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;5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 158892596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).