(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C16H21FN2O2 — CID 164867852

IUPAC(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1C1CCC1
InChIInChI=1S/C16H21FN2O2/c1-2-12-8-14-11(9-19(12)13-4-3-5-13)6-10(7-15(14)17)16(20)18-21/h6-7,12-13,21H,2-5,8-9H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyBWEFRWJCNPCPIV-GFCCVEGCSA-N
MW292.35 g/mol
LogP2.63
Rot. Bonds3

About (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 164867852) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID164867852
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1C1CCC1
InChIInChI=1S/C16H21FN2O2/c1-2-12-8-14-11(9-19(12)13-4-3-5-13)6-10(7-15(14)17)16(20)18-21/h6-7,12-13,21H,2-5,8-9H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyBWEFRWJCNPCPIV-GFCCVEGCSA-N
XLogP2.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868536
(7R)-6-cyclobutyl-7-ethyl-N-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 169125892
(7S)-6-cyclohexyl-7-ethyl-N-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 170136845
(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
2-cyclobutyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868725
(3R)-2-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)methyl]-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867794
(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
5-fluoro-N-hydroxy-3-methyl-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868377
(7R)-7-ethyl-N-hydroxy-6-spiro[3.5]nonan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 169125865
5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868459

Frequently Asked Questions

What is the IUPAC name of (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 164867852) is (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1C1CCC1.
What is the InChIKey of (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is BWEFRWJCNPCPIV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-12-8-14-11(9-19(12)13-4-3-5-13)6-10(7-15(14)17)16(20)18-21/h6-7,12-13,21H,2-5,8-9H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 292.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 164867852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).