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

C22H24Br2FN3O2 — CID 50861281

IUPAC3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
SMILESCCN1c2cc(F)c(/C=N\NC(=O)c3cc(Br)cc(Br)c3O)cc2C(C)CC1(C)C
InChIInChI=1S/C22H24Br2FN3O2/c1-5-28-19-9-18(25)13(6-15(19)12(2)10-22(28,3)4)11-26-27-21(30)16-7-14(23)8-17(24)20(16)29/h6-9,11-12,29H,5,10H2,1-4H3,(H,27,30)/b26-11-
InChIKeyLCBOWQGWXZBQDM-RAWMCFOBSA-N
MW541.26 g/mol
LogP5.93
Rot. Bonds4

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

3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide (PubChem CID 50861281) has the molecular formula C22H24Br2FN3O2 and a molecular weight of 541.26 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
PubChem CID50861281
Molecular FormulaC22H24Br2FN3O2
Molecular Weight541.26 g/mol
Exact Mass539.02
IUPAC Name3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
SMILESCCN1c2cc(F)c(/C=N\NC(=O)c3cc(Br)cc(Br)c3O)cc2C(C)CC1(C)C
InChIInChI=1S/C22H24Br2FN3O2/c1-5-28-19-9-18(25)13(6-15(19)12(2)10-22(28,3)4)11-26-27-21(30)16-7-14(23)8-17(24)20(16)29/h6-9,11-12,29H,5,10H2,1-4H3,(H,27,30)/b26-11-
InChIKeyLCBOWQGWXZBQDM-RAWMCFOBSA-N
XLogP5.93
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.26
LogP ≤ 55.93
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)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide (CID 50861281) is 3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide is CCN1c2cc(F)c(/C=N\NC(=O)c3cc(Br)cc(Br)c3O)cc2C(C)CC1(C)C.
What is the InChIKey of 3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide?
The InChIKey is LCBOWQGWXZBQDM-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H24Br2FN3O2/c1-5-28-19-9-18(25)13(6-15(19)12(2)10-22(28,3)4)11-26-27-21(30)16-7-14(23)8-17(24)20(16)29/h6-9,11-12,29H,5,10H2,1-4H3,(H,27,30)/b26-11-.
What are the key properties of 3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide?
3,5-dibromo-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide has a molecular weight of 541.26 g/mol, XLogP of 5.93, 4 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)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 50861281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).