2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

C17H22FN3O2 — CID 164868427

IUPAC2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CCN(C1CC3(CCCN3)C1)C2
InChIInChI=1S/C17H22FN3O2/c18-15-7-12(16(22)20-23)6-11-2-5-21(10-14(11)15)13-8-17(9-13)3-1-4-19-17/h6-7,13,19,23H,1-5,8-10H2,(H,20,22)
InChIKeyDYRSDMHAYXWEIU-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.59
Rot. Bonds2

About 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 164868427) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID164868427
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CCN(C1CC3(CCCN3)C1)C2
InChIInChI=1S/C17H22FN3O2/c18-15-7-12(16(22)20-23)6-11-2-5-21(10-14(11)15)13-8-17(9-13)3-1-4-19-17/h6-7,13,19,23H,1-5,8-10H2,(H,20,22)
InChIKeyDYRSDMHAYXWEIU-UHFFFAOYSA-N
XLogP1.59
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
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'}

Analyze 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 164868427) is 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is O=C(NO)c1cc(F)c2c(c1)CCN(C1CC3(CCCN3)C1)C2.
What is the InChIKey of 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is DYRSDMHAYXWEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-15-7-12(16(22)20-23)6-11-2-5-21(10-14(11)15)13-8-17(9-13)3-1-4-19-17/h6-7,13,19,23H,1-5,8-10H2,(H,20,22).
What are the key properties of 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[3.4]octan-2-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 164868427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).