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

C22H16ClF2N3O2 — CID 68891124

IUPAC4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCOc1ccnc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H16ClF2N3O2/c1-30-16-7-8-26-19(11-16)28(15-4-2-3-14(23)10-15)12-13-9-20(29)27-22-17(13)5-6-18(24)21(22)25/h2-11H,12H2,1H3,(H,27,29)
InChIKeyKGTYNCRIEVXHND-UHFFFAOYSA-N
MW427.84 g/mol
LogP5.20
Rot. Bonds5

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

4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 68891124) has the molecular formula C22H16ClF2N3O2 and a molecular weight of 427.84 g/mol. Its IUPAC name is 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID68891124
Molecular FormulaC22H16ClF2N3O2
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCOc1ccnc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H16ClF2N3O2/c1-30-16-7-8-26-19(11-16)28(15-4-2-3-14(23)10-15)12-13-9-20(29)27-22-17(13)5-6-18(24)21(22)25/h2-11H,12H2,1H3,(H,27,29)
InChIKeyKGTYNCRIEVXHND-UHFFFAOYSA-N
XLogP5.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 68891124) is 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is COc1ccnc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)c1.
What is the InChIKey of 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is KGTYNCRIEVXHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2/c1-30-16-7-8-26-19(11-16)28(15-4-2-3-14(23)10-15)12-13-9-20(29)27-22-17(13)5-6-18(24)21(22)25/h2-11H,12H2,1H3,(H,27,29).
What are the key properties of 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 427.84 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-(4-methoxy-2-pyridinyl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 68891124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).