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

C23H15ClFN3O3 — CID 134253205

IUPAC6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one
SMILESCOc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H15ClFN3O3/c1-31-17-7-14(10-27-12-17)21-18-8-15(24)3-4-19(18)28-23(30)22(21)20(29)5-2-13-6-16(25)11-26-9-13/h2-12H,1H3,(H,28,30)/b5-2+
InChIKeyTXHSEAXAJWVNFV-GORDUTHDSA-N
MW435.84 g/mol
LogP4.68
Rot. Bonds5

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

6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one (PubChem CID 134253205) has the molecular formula C23H15ClFN3O3 and a molecular weight of 435.84 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one
PubChem CID134253205
Molecular FormulaC23H15ClFN3O3
Molecular Weight435.84 g/mol
Exact Mass435.08
IUPAC Name6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one
SMILESCOc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H15ClFN3O3/c1-31-17-7-14(10-27-12-17)21-18-8-15(24)3-4-19(18)28-23(30)22(21)20(29)5-2-13-6-16(25)11-26-9-13/h2-12H,1H3,(H,28,30)/b5-2+
InChIKeyTXHSEAXAJWVNFV-GORDUTHDSA-N
XLogP4.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

6-chloro-4-(5-fluoro-3-pyridinyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
CID 134253208
4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
CID 134247887
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 134253192
6-chloro-3-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 138107763
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247975
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-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(5-chloro-3-pyridinyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(5-chloro-3-pyridinyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(5-fluoro-3-pyridinyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(5-fluoro-3-pyridinyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
CID 159667071
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247947
5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile
CID 134247920
6-chloro-4-phenyl-3-(3-pyrazin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 140843187
3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 86807150
6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3091000

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one (CID 134253205) is 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one is COc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one?
The InChIKey is TXHSEAXAJWVNFV-GORDUTHDSA-N. The full InChI is InChI=1S/C23H15ClFN3O3/c1-31-17-7-14(10-27-12-17)21-18-8-15(24)3-4-19(18)28-23(30)22(21)20(29)5-2-13-6-16(25)11-26-9-13/h2-12H,1H3,(H,28,30)/b5-2+.
What are the key properties of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one?
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one has a molecular weight of 435.84 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one is sourced from PubChem (CID 134253205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).