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

C23H13BrClFN2O2 — CID 134253213

IUPAC3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESO=C(/C(Br)=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H13BrClFN2O2/c24-18(9-13-8-16(26)12-27-11-13)22(29)21-20(14-4-2-1-3-5-14)17-10-15(25)6-7-19(17)28-23(21)30/h1-12H,(H,28,30)/b18-9-
InChIKeyCXCHGRBRPDACAU-NVMNQCDNSA-N
MW483.72 g/mol
LogP6.00
Rot. Bonds4

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

3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 134253213) has the molecular formula C23H13BrClFN2O2 and a molecular weight of 483.72 g/mol. Its IUPAC name is 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID134253213
Molecular FormulaC23H13BrClFN2O2
Molecular Weight483.72 g/mol
Exact Mass481.98
IUPAC Name3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESO=C(/C(Br)=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H13BrClFN2O2/c24-18(9-13-8-16(26)12-27-11-13)22(29)21-20(14-4-2-1-3-5-14)17-10-15(25)6-7-19(17)28-23(21)30/h1-12H,(H,28,30)/b18-9-
InChIKeyCXCHGRBRPDACAU-NVMNQCDNSA-N
XLogP6.00
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 134253213) is 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is O=C(/C(Br)=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is CXCHGRBRPDACAU-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H13BrClFN2O2/c24-18(9-13-8-16(26)12-27-11-13)22(29)21-20(14-4-2-1-3-5-14)17-10-15(25)6-7-19(17)28-23(21)30/h1-12H,(H,28,30)/b18-9-.
What are the key properties of 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 483.72 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 134253213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).