3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide

C21H22Br2FN3O2 — CID 50859285

IUPAC3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
SMILESCC1CC(C)(C)N(C)c2cc(F)c(/C=N\NC(=O)c3cc(Br)cc(Br)c3O)cc21
InChIInChI=1S/C21H22Br2FN3O2/c1-11-9-21(2,3)27(4)18-8-17(24)12(5-14(11)18)10-25-26-20(29)15-6-13(22)7-16(23)19(15)28/h5-8,10-11,28H,9H2,1-4H3,(H,26,29)/b25-10-
InChIKeyCJPSNKWPDVPMCS-MRUKODCESA-N
MW527.23 g/mol
LogP5.54
Rot. Bonds3

About 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide

3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide (PubChem CID 50859285) has the molecular formula C21H22Br2FN3O2 and a molecular weight of 527.23 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
PubChem CID50859285
Molecular FormulaC21H22Br2FN3O2
Molecular Weight527.23 g/mol
Exact Mass525.01
IUPAC Name3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
SMILESCC1CC(C)(C)N(C)c2cc(F)c(/C=N\NC(=O)c3cc(Br)cc(Br)c3O)cc21
InChIInChI=1S/C21H22Br2FN3O2/c1-11-9-21(2,3)27(4)18-8-17(24)12(5-14(11)18)10-25-26-20(29)15-6-13(22)7-16(23)19(15)28/h5-8,10-11,28H,9H2,1-4H3,(H,26,29)/b25-10-
InChIKeyCJPSNKWPDVPMCS-MRUKODCESA-N
XLogP5.54
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.23
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide (CID 50859285) is 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide is CC1CC(C)(C)N(C)c2cc(F)c(/C=N\NC(=O)c3cc(Br)cc(Br)c3O)cc21.
What is the InChIKey of 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide?
The InChIKey is CJPSNKWPDVPMCS-MRUKODCESA-N. The full InChI is InChI=1S/C21H22Br2FN3O2/c1-11-9-21(2,3)27(4)18-8-17(24)12(5-14(11)18)10-25-26-20(29)15-6-13(22)7-16(23)19(15)28/h5-8,10-11,28H,9H2,1-4H3,(H,26,29)/b25-10-.
What are the key properties of 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide?
3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide has a molecular weight of 527.23 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 50859285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).