2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

C25H30FN3O2 — CID 164868481

IUPAC2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CCN([C@H]1CCN(Cc3ccccc3)C3(CCC3)C1)C2
InChIInChI=1S/C25H30FN3O2/c26-23-14-20(24(30)27-31)13-19-7-11-28(17-22(19)23)21-8-12-29(25(15-21)9-4-10-25)16-18-5-2-1-3-6-18/h1-3,5-6,13-14,21,31H,4,7-12,15-17H2,(H,27,30)/t21-/m0/s1
InChIKeyCDXMKLOAGXQYFX-NRFANRHFSA-N
MW423.53 g/mol
LogP3.89
Rot. Bonds4

About 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 164868481) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID164868481
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CCN([C@H]1CCN(Cc3ccccc3)C3(CCC3)C1)C2
InChIInChI=1S/C25H30FN3O2/c26-23-14-20(24(30)27-31)13-19-7-11-28(17-22(19)23)21-8-12-29(25(15-21)9-4-10-25)16-18-5-2-1-3-6-18/h1-3,5-6,13-14,21,31H,4,7-12,15-17H2,(H,27,30)/t21-/m0/s1
InChIKeyCDXMKLOAGXQYFX-NRFANRHFSA-N
XLogP3.89
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.89
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 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 164868481) is 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is O=C(NO)c1cc(F)c2c(c1)CCN([C@H]1CCN(Cc3ccccc3)C3(CCC3)C1)C2.
What is the InChIKey of 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is CDXMKLOAGXQYFX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30FN3O2/c26-23-14-20(24(30)27-31)13-19-7-11-28(17-22(19)23)21-8-12-29(25(15-21)9-4-10-25)16-18-5-2-1-3-6-18/h1-3,5-6,13-14,21,31H,4,7-12,15-17H2,(H,27,30)/t21-/m0/s1.
What are the key properties of 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 164868481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).