2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

C18H27FN2O2 — CID 164868140

IUPAC2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCC(CC(C)C)CN1CCc2cc(C(=O)NO)cc(F)c2C1
InChIInChI=1S/C18H27FN2O2/c1-4-13(7-12(2)3)10-21-6-5-14-8-15(18(22)20-23)9-17(19)16(14)11-21/h8-9,12-13,23H,4-7,10-11H2,1-3H3,(H,20,22)
InChIKeyCEVBOUOOYOIMAJ-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.38
Rot. Bonds6

About 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 164868140) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID164868140
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCC(CC(C)C)CN1CCc2cc(C(=O)NO)cc(F)c2C1
InChIInChI=1S/C18H27FN2O2/c1-4-13(7-12(2)3)10-21-6-5-14-8-15(18(22)20-23)9-17(19)16(14)11-21/h8-9,12-13,23H,4-7,10-11H2,1-3H3,(H,20,22)
InChIKeyCEVBOUOOYOIMAJ-UHFFFAOYSA-N
XLogP3.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 164868140) is 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is CCC(CC(C)C)CN1CCc2cc(C(=O)NO)cc(F)c2C1.
What is the InChIKey of 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is CEVBOUOOYOIMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-4-13(7-12(2)3)10-21-6-5-14-8-15(18(22)20-23)9-17(19)16(14)11-21/h8-9,12-13,23H,4-7,10-11H2,1-3H3,(H,20,22).
What are the key properties of 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 322.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 164868140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).