ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C20H30FN3O2 — CID 164868837

IUPACethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC.CN1CC2CC(C1)C2CN1CCc2c(F)cc(C(=O)NO)cc2C1
InChIInChI=1S/C18H24FN3O2.C2H6/c1-21-7-12-5-13(8-21)16(12)10-22-3-2-15-14(9-22)4-11(6-17(15)19)18(23)20-24;1-2/h4,6,12-13,16,24H,2-3,5,7-10H2,1H3,(H,20,23);1-2H3
InChIKeyYKLRSMDSIHBBFU-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.53
Rot. Bonds3

About ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 164868837) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Nameethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID164868837
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Nameethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC.CN1CC2CC(C1)C2CN1CCc2c(F)cc(C(=O)NO)cc2C1
InChIInChI=1S/C18H24FN3O2.C2H6/c1-21-7-12-5-13(8-21)16(12)10-22-3-2-15-14(9-22)4-11(6-17(15)19)18(23)20-24;1-2/h4,6,12-13,16,24H,2-3,5,7-10H2,1H3,(H,20,23);1-2H3
InChIKeyYKLRSMDSIHBBFU-UHFFFAOYSA-N
XLogP2.53
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.53
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

8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868272
5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
CID 164867745
5-fluoro-N-hydroxy-2-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867777
2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
CID 164867967
8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868372
2-cyclobutyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868725
5-fluoro-N-hydroxy-3-methyl-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868377
2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868140
8-fluoro-N-hydroxy-2-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868132
8-fluoro-N-hydroxy-2-[(1-methyl-5-tricyclo[5.2.1.03,9]dec-8-enyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868023
2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868212

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 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) is ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC.CN1CC2CC(C1)C2CN1CCc2c(F)cc(C(=O)NO)cc2C1.
What is the InChIKey of ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is YKLRSMDSIHBBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.C2H6/c1-21-7-12-5-13(8-21)16(12)10-22-3-2-15-14(9-22)4-11(6-17(15)19)18(23)20-24;1-2/h4,6,12-13,16,24H,2-3,5,7-10H2,1H3,(H,20,23);1-2H3.
What are the key properties of ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 363.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 164868837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).