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

C21H28FN3O2 — CID 171594453

IUPAC2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CCN(C1CC[C@]13CCCN(C1CC1)C3)C2
InChIInChI=1S/C21H28FN3O2/c22-18-11-15(20(26)23-27)10-14-5-9-24(12-17(14)18)19-4-7-21(19)6-1-8-25(13-21)16-2-3-16/h10-11,16,19,27H,1-9,12-13H2,(H,23,26)/t19?,21-/m0/s1
InChIKeyGUEOQJHUIQPLPZ-QWAKEFERSA-N
MW373.47 g/mol
LogP2.71
Rot. Bonds3

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

2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 171594453) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID171594453
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CCN(C1CC[C@]13CCCN(C1CC1)C3)C2
InChIInChI=1S/C21H28FN3O2/c22-18-11-15(20(26)23-27)10-14-5-9-24(12-17(14)18)19-4-7-21(19)6-1-8-25(13-21)16-2-3-16/h10-11,16,19,27H,1-9,12-13H2,(H,23,26)/t19?,21-/m0/s1
InChIKeyGUEOQJHUIQPLPZ-QWAKEFERSA-N
XLogP2.71
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.71
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-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 171594453) is 2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is O=C(NO)c1cc(F)c2c(c1)CCN(C1CC[C@]13CCCN(C1CC1)C3)C2.
What is the InChIKey of 2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is GUEOQJHUIQPLPZ-QWAKEFERSA-N. The full InChI is InChI=1S/C21H28FN3O2/c22-18-11-15(20(26)23-27)10-14-5-9-24(12-17(14)18)19-4-7-21(19)6-1-8-25(13-21)16-2-3-16/h10-11,16,19,27H,1-9,12-13H2,(H,23,26)/t19?,21-/m0/s1.
What are the key properties of 2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 373.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 171594453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).