4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one

C21H14ClF2N3O — CID 57403909

IUPAC4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESO=c1cc(CN(c2ccncc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C21H14ClF2N3O/c22-14-2-1-3-16(11-14)27(15-6-8-25-9-7-15)12-13-10-19(28)26-21-17(13)4-5-18(23)20(21)24/h1-11H,12H2,(H,26,28)
InChIKeyHSXXFRQLNFQLQG-UHFFFAOYSA-N
MW397.81 g/mol
LogP5.19
Rot. Bonds4

About 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one

4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 57403909) has the molecular formula C21H14ClF2N3O and a molecular weight of 397.81 g/mol. Its IUPAC name is 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID57403909
Molecular FormulaC21H14ClF2N3O
Molecular Weight397.81 g/mol
Exact Mass397.08
IUPAC Name4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESO=c1cc(CN(c2ccncc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C21H14ClF2N3O/c22-14-2-1-3-16(11-14)27(15-6-8-25-9-7-15)12-13-10-19(28)26-21-17(13)4-5-18(23)20(21)24/h1-11H,12H2,(H,26,28)
InChIKeyHSXXFRQLNFQLQG-UHFFFAOYSA-N
XLogP5.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 57403909) is 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one is O=c1cc(CN(c2ccncc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1.
What is the InChIKey of 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is HSXXFRQLNFQLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O/c22-14-2-1-3-16(11-14)27(15-6-8-25-9-7-15)12-13-10-19(28)26-21-17(13)4-5-18(23)20(21)24/h1-11H,12H2,(H,26,28).
What are the key properties of 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 397.81 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-pyridin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 57403909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).