4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide

C25H23ClFN3O4 — CID 86661053

IUPAC4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC3COC3)c(F)c2)c2ccccc2Cl)=N\O)ccc1=O
InChIInChI=1S/C25H23ClFN3O4/c1-30-12-16(7-9-24(30)31)23(29-33)11-20(18-4-2-3-5-21(18)26)15-6-8-19(22(27)10-15)25(32)28-17-13-34-14-17/h2-10,12,17,20,33H,11,13-14H2,1H3,(H,28,32)/b29-23-
InChIKeyTUJZSECHJCJWRF-FAJYDZGRSA-N
MW483.93 g/mol
LogP3.71
Rot. Bonds7

About 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide

4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide (PubChem CID 86661053) has the molecular formula C25H23ClFN3O4 and a molecular weight of 483.93 g/mol. Its IUPAC name is 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide
PubChem CID86661053
Molecular FormulaC25H23ClFN3O4
Molecular Weight483.93 g/mol
Exact Mass483.14
IUPAC Name4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC3COC3)c(F)c2)c2ccccc2Cl)=N\O)ccc1=O
InChIInChI=1S/C25H23ClFN3O4/c1-30-12-16(7-9-24(30)31)23(29-33)11-20(18-4-2-3-5-21(18)26)15-6-8-19(22(27)10-15)25(32)28-17-13-34-14-17/h2-10,12,17,20,33H,11,13-14H2,1H3,(H,28,32)/b29-23-
InChIKeyTUJZSECHJCJWRF-FAJYDZGRSA-N
XLogP3.71
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide (CID 86661053) is 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide is Cn1cc(/C(CC(c2ccc(C(=O)NC3COC3)c(F)c2)c2ccccc2Cl)=N\O)ccc1=O.
What is the InChIKey of 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide?
The InChIKey is TUJZSECHJCJWRF-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H23ClFN3O4/c1-30-12-16(7-9-24(30)31)23(29-33)11-20(18-4-2-3-5-21(18)26)15-6-8-19(22(27)10-15)25(32)28-17-13-34-14-17/h2-10,12,17,20,33H,11,13-14H2,1H3,(H,28,32)/b29-23-.
What are the key properties of 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide?
4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide has a molecular weight of 483.93 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 86661053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).