4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one

C22H16ClF2N3O — CID 71024989

IUPAC4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1cccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIInChI=1S/C22H16ClF2N3O/c1-13-4-2-7-19(26-13)28(16-6-3-5-15(23)11-16)12-14-10-20(29)27-22-17(14)8-9-18(24)21(22)25/h2-11H,12H2,1H3,(H,27,29)
InChIKeyLLBDKYUWZLBSBT-UHFFFAOYSA-N
MW411.84 g/mol
LogP5.50
Rot. Bonds4

About 4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one

4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 71024989) has the molecular formula C22H16ClF2N3O and a molecular weight of 411.84 g/mol. Its IUPAC name is 4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID71024989
Molecular FormulaC22H16ClF2N3O
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1cccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIInChI=1S/C22H16ClF2N3O/c1-13-4-2-7-19(26-13)28(16-6-3-5-15(23)11-16)12-14-10-20(29)27-22-17(14)8-9-18(24)21(22)25/h2-11H,12H2,1H3,(H,27,29)
InChIKeyLLBDKYUWZLBSBT-UHFFFAOYSA-N
XLogP5.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.84
LogP ≤ 55.50
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-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 71024989) is 4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is Cc1cccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is LLBDKYUWZLBSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O/c1-13-4-2-7-19(26-13)28(16-6-3-5-15(23)11-16)12-14-10-20(29)27-22-17(14)8-9-18(24)21(22)25/h2-11H,12H2,1H3,(H,27,29).
What are the key properties of 4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(3-chloro-N-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 411.84 g/mol, XLogP of 5.50, 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-(6-methyl-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 71024989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).