2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide

C18H21BrFN3O3 — CID 87121952

IUPAC2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide
SMILESCCC(Oc1cc2cc(Br)cnc2cc1F)C(=O)NC(C)(C)/C=N/OC
InChIInChI=1S/C18H21BrFN3O3/c1-5-15(17(24)23-18(2,3)10-22-25-4)26-16-7-11-6-12(19)9-21-14(11)8-13(16)20/h6-10,15H,5H2,1-4H3,(H,23,24)/b22-10+
InChIKeyQXXUAVKSERFAQX-LSHDLFTRSA-N
MW426.29 g/mol
LogP3.82
Rot. Bonds7

About 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide

2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide (PubChem CID 87121952) has the molecular formula C18H21BrFN3O3 and a molecular weight of 426.29 g/mol. Its IUPAC name is 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide.

Molecular Properties

Compound Name2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide
PubChem CID87121952
Molecular FormulaC18H21BrFN3O3
Molecular Weight426.29 g/mol
Exact Mass425.08
IUPAC Name2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide
SMILESCCC(Oc1cc2cc(Br)cnc2cc1F)C(=O)NC(C)(C)/C=N/OC
InChIInChI=1S/C18H21BrFN3O3/c1-5-15(17(24)23-18(2,3)10-22-25-4)26-16-7-11-6-12(19)9-21-14(11)8-13(16)20/h6-10,15H,5H2,1-4H3,(H,23,24)/b22-10+
InChIKeyQXXUAVKSERFAQX-LSHDLFTRSA-N
XLogP3.82
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide?
The IUPAC name of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide (CID 87121952) is 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide.
What is the SMILES notation for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide?
The canonical SMILES for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide is CCC(Oc1cc2cc(Br)cnc2cc1F)C(=O)NC(C)(C)/C=N/OC.
What is the InChIKey of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide?
The InChIKey is QXXUAVKSERFAQX-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H21BrFN3O3/c1-5-15(17(24)23-18(2,3)10-22-25-4)26-16-7-11-6-12(19)9-21-14(11)8-13(16)20/h6-10,15H,5H2,1-4H3,(H,23,24)/b22-10+.
What are the key properties of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide?
2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide has a molecular weight of 426.29 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide is sourced from PubChem (CID 87121952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).