(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

C20H26FN3O3 — CID 164867794

IUPAC(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
SMILESCC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1CC12CC(C1)N(C(C)=O)C2
InChIInChI=1S/C20H26FN3O3/c1-3-15-6-17-14(4-13(5-18(17)21)19(26)22-27)9-23(15)10-20-7-16(8-20)24(11-20)12(2)25/h4-5,15-16,27H,3,6-11H2,1-2H3,(H,22,26)/t15-,16?,20?/m1/s1
InChIKeyDLEBIHGRMFMGNA-LSWWBPAMSA-N
MW375.44 g/mol
LogP2.09
Rot. Bonds4

About (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

(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 (PubChem CID 164867794) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164867794
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name(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
SMILESCC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1CC12CC(C1)N(C(C)=O)C2
InChIInChI=1S/C20H26FN3O3/c1-3-15-6-17-14(4-13(5-18(17)21)19(26)22-27)9-23(15)10-20-7-16(8-20)24(11-20)12(2)25/h4-5,15-16,27H,3,6-11H2,1-2H3,(H,22,26)/t15-,16?,20?/m1/s1
InChIKeyDLEBIHGRMFMGNA-LSWWBPAMSA-N
XLogP2.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.09
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'}

Analyze (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 with MolForge

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Related Compounds

(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171594380
(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
(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
(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867852
(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
(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-3-methyl-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868377
(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
3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868459
(3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
CID 174236354
5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 171594597

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1CC12CC(C1)N(C(C)=O)C2.
What is the InChIKey of (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?
The InChIKey is DLEBIHGRMFMGNA-LSWWBPAMSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-3-15-6-17-14(4-13(5-18(17)21)19(26)22-27)9-23(15)10-20-7-16(8-20)24(11-20)12(2)25/h4-5,15-16,27H,3,6-11H2,1-2H3,(H,22,26)/t15-,16?,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164867794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).