3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C21H23FN2O3 — CID 164868459

IUPAC3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CN(CC1COC1)C(Cc1ccccc1)C2
InChIInChI=1S/C21H23FN2O3/c22-20-8-16(21(25)23-26)7-17-11-24(10-15-12-27-13-15)18(9-19(17)20)6-14-4-2-1-3-5-14/h1-5,7-8,15,18,26H,6,9-13H2,(H,23,25)
InChIKeyFQYHBTQUYZSFDJ-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.56
Rot. Bonds5

About 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 164868459) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID164868459
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1cc(F)c2c(c1)CN(CC1COC1)C(Cc1ccccc1)C2
InChIInChI=1S/C21H23FN2O3/c22-20-8-16(21(25)23-26)7-17-11-24(10-15-12-27-13-15)18(9-19(17)20)6-14-4-2-1-3-5-14/h1-5,7-8,15,18,26H,6,9-13H2,(H,23,25)
InChIKeyFQYHBTQUYZSFDJ-UHFFFAOYSA-N
XLogP2.56
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.56
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

6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene
CID 164868590
5-fluoro-N-hydroxy-3-methyl-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868377
(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867852
(3S)-3-ethyl-5-fluoro-N-hydroxy-2-[[(1S,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868426
(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171594380
(3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(2-methyl-3-oxo-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868430
N-hydroxy-7-(oxetan-3-ylmethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 169125813
ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868837
3,5-dibenzylmorpholine-4-carboxylic acid
CID 174864328
2-[(8S)-5-benzyl-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868481
(1S,12S)-5-fluoro-N-hydroxy-13-oxa-2-azatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7-triene-7-carboxamide
CID 155598519
8-fluoro-N-hydroxy-2-[(8R)-5-oxa-2-azaspiro[3.5]nonan-8-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868568

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 164868459) is 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NO)c1cc(F)c2c(c1)CN(CC1COC1)C(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is FQYHBTQUYZSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-20-8-16(21(25)23-26)7-17-11-24(10-15-12-27-13-15)18(9-19(17)20)6-14-4-2-1-3-5-14/h1-5,7-8,15,18,26H,6,9-13H2,(H,23,25).
What are the key properties of 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 164868459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).