5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one

C23H21ClF2N4O2 — CID 137123746

IUPAC5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(N2CCCOCC2)cc1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C23H21ClF2N4O2/c24-16-13-28-23(31)19(21(16)29-22-17(25)3-1-4-18(22)26)20(27)14-5-7-15(8-6-14)30-9-2-11-32-12-10-30/h1,3-8,13,27H,2,9-12H2,(H2,28,29,31)/b27-20+
InChIKeyVKFJIXWSOIALQY-NHFJDJAPSA-N
MW458.90 g/mol
LogP4.69
Rot. Bonds5

About 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one

5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one (PubChem CID 137123746) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one
PubChem CID137123746
Molecular FormulaC23H21ClF2N4O2
Molecular Weight458.90 g/mol
Exact Mass458.13
IUPAC Name5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(N2CCCOCC2)cc1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C23H21ClF2N4O2/c24-16-13-28-23(31)19(21(16)29-22-17(25)3-1-4-18(22)26)20(27)14-5-7-15(8-6-14)30-9-2-11-32-12-10-30/h1,3-8,13,27H,2,9-12H2,(H2,28,29,31)/b27-20+
InChIKeyVKFJIXWSOIALQY-NHFJDJAPSA-N
XLogP4.69
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one?
The IUPAC name of 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one (CID 137123746) is 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one?
The canonical SMILES for 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one is [H]/N=C(\c1ccc(N2CCCOCC2)cc1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O.
What is the InChIKey of 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one?
The InChIKey is VKFJIXWSOIALQY-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c24-16-13-28-23(31)19(21(16)29-22-17(25)3-1-4-18(22)26)20(27)14-5-7-15(8-6-14)30-9-2-11-32-12-10-30/h1,3-8,13,27H,2,9-12H2,(H2,28,29,31)/b27-20+.
What are the key properties of 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one?
5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one has a molecular weight of 458.90 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,6-difluoroanilino)-3-[4-(1,4-oxazepan-4-yl)benzenecarboximidoyl]-1H-pyridin-2-one is sourced from PubChem (CID 137123746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).