2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

C22H30FN3O2 — CID 164868212

IUPAC2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CCN(CC1CCC3(CC1)CN(C1CC1)C3)C2
InChIInChI=1S/C22H30FN3O2/c23-20-10-17(21(27)24-28)9-16-5-8-25(12-19(16)20)11-15-3-6-22(7-4-15)13-26(14-22)18-1-2-18/h9-10,15,18,28H,1-8,11-14H2,(H,24,27)
InChIKeyYVWIJVZXAPUVCY-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.96
Rot. Bonds4

About 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 164868212) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID164868212
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CCN(CC1CCC3(CC1)CN(C1CC1)C3)C2
InChIInChI=1S/C22H30FN3O2/c23-20-10-17(21(27)24-28)9-16-5-8-25(12-19(16)20)11-15-3-6-22(7-4-15)13-26(14-22)18-1-2-18/h9-10,15,18,28H,1-8,11-14H2,(H,24,27)
InChIKeyYVWIJVZXAPUVCY-UHFFFAOYSA-N
XLogP2.96
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.96
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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Related Compounds

2-(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868826
8-fluoro-N-hydroxy-2-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868132
8-fluoro-N-hydroxy-2-[(8S)-spiro[3.5]nonan-8-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 171594598
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
2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 171594453
8-fluoro-N-hydroxy-2-[(6S)-2-oxaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164867950
2-[(2-cyclopropyl-2-azabicyclo[3.1.0]hexan-1-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868484
8-fluoro-N-hydroxy-2-[(3R)-spiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598530
8-fluoro-N-hydroxy-2-[(3S)-spiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598450
2-[(8S)-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868497
2-[(8R)-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164867980
8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868272

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 164868212) is 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is O=C(NO)c1cc(F)c2c(c1)CCN(CC1CCC3(CC1)CN(C1CC1)C3)C2.
What is the InChIKey of 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is YVWIJVZXAPUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c23-20-10-17(21(27)24-28)9-16-5-8-25(12-19(16)20)11-15-3-6-22(7-4-15)13-26(14-22)18-1-2-18/h9-10,15,18,28H,1-8,11-14H2,(H,24,27).
What are the key properties of 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 387.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 164868212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).