8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C19H26FN3O2 — CID 164868372

IUPAC8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1C2CCC(CC2)C1CN1CCc2cc(C(=O)NO)cc(F)c2C1
InChIInChI=1S/C19H26FN3O2/c1-22-15-4-2-12(3-5-15)18(22)11-23-7-6-13-8-14(19(24)21-25)9-17(20)16(13)10-23/h8-9,12,15,18,25H,2-7,10-11H2,1H3,(H,21,24)
InChIKeyMOMPBCVMCJPODC-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.18
Rot. Bonds3

About 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 164868372) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID164868372
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1C2CCC(CC2)C1CN1CCc2cc(C(=O)NO)cc(F)c2C1
InChIInChI=1S/C19H26FN3O2/c1-22-15-4-2-12(3-5-15)18(22)11-23-7-6-13-8-14(19(24)21-25)9-17(20)16(13)10-23/h8-9,12,15,18,25H,2-7,10-11H2,1H3,(H,21,24)
InChIKeyMOMPBCVMCJPODC-UHFFFAOYSA-N
XLogP2.18
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 164868372) is 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CN1C2CCC(CC2)C1CN1CCc2cc(C(=O)NO)cc(F)c2C1.
What is the InChIKey of 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is MOMPBCVMCJPODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-22-15-4-2-12(3-5-15)18(22)11-23-7-6-13-8-14(19(24)21-25)9-17(20)16(13)10-23/h8-9,12,15,18,25H,2-7,10-11H2,1H3,(H,21,24).
What are the key properties of 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 347.43 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 164868372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).