(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

C19H26FN3O3 — CID 164868426

IUPAC(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
SMILESCC[C@H]1Cc2c(F)cc(C(=O)NO)cc2CN1C[C@@]12C[C@@H](CO1)N(C)C2
InChIInChI=1S/C19H26FN3O3/c1-3-14-6-16-13(4-12(5-17(16)20)18(24)21-25)8-23(14)11-19-7-15(9-26-19)22(2)10-19/h4-5,14-15,25H,3,6-11H2,1-2H3,(H,21,24)/t14-,15-,19-/m0/s1
InChIKeyNYIUZRRXVGTEDQ-DOXZYTNZSA-N
MW363.43 g/mol
LogP1.55
Rot. Bonds4

About (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

(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 (PubChem CID 164868426) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164868426
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name(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
SMILESCC[C@H]1Cc2c(F)cc(C(=O)NO)cc2CN1C[C@@]12C[C@@H](CO1)N(C)C2
InChIInChI=1S/C19H26FN3O3/c1-3-14-6-16-13(4-12(5-17(16)20)18(24)21-25)8-23(14)11-19-7-15(9-26-19)22(2)10-19/h4-5,14-15,25H,3,6-11H2,1-2H3,(H,21,24)/t14-,15-,19-/m0/s1
InChIKeyNYIUZRRXVGTEDQ-DOXZYTNZSA-N
XLogP1.55
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(7S)-7-ethyl-N-hydroxy-6-[[(1S,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 169125909
(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)-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
5-fluoro-N-hydroxy-3-methyl-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868377
(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
(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867852
3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868459
(7S)-7-ethyl-N-hydroxy-6-[[2-(1-hydroxyethyl)-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 170140243
5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 164868130
(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 174236266

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1Cc2c(F)cc(C(=O)NO)cc2CN1C[C@@]12C[C@@H](CO1)N(C)C2.
What is the InChIKey of (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?
The InChIKey is NYIUZRRXVGTEDQ-DOXZYTNZSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-3-14-6-16-13(4-12(5-17(16)20)18(24)21-25)8-23(14)11-19-7-15(9-26-19)22(2)10-19/h4-5,14-15,25H,3,6-11H2,1-2H3,(H,21,24)/t14-,15-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164868426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).