(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

C20H28FN3O2 — CID 164868536

IUPAC(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
SMILESCC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1[C@H]1CCC2(C1)CN(C)C2
InChIInChI=1S/C20H28FN3O2/c1-3-15-8-17-14(6-13(7-18(17)21)19(25)22-26)10-24(15)16-4-5-20(9-16)11-23(2)12-20/h6-7,15-16,26H,3-5,8-12H2,1-2H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyIDMBEVNNOWOMJK-CVEARBPZSA-N
MW361.46 g/mol
LogP2.57
Rot. Bonds3

About (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

(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 (PubChem CID 164868536) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164868536
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(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
SMILESCC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1[C@H]1CCC2(C1)CN(C)C2
InChIInChI=1S/C20H28FN3O2/c1-3-15-8-17-14(6-13(7-18(17)21)19(25)22-26)10-24(15)16-4-5-20(9-16)11-23(2)12-20/h6-7,15-16,26H,3-5,8-12H2,1-2H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyIDMBEVNNOWOMJK-CVEARBPZSA-N
XLogP2.57
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.57
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)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Related Compounds

(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867852
8-fluoro-N-hydroxy-2-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868132
(7S)-7-ethyl-N-hydroxy-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 169125671
(7R)-7-ethyl-N-hydroxy-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 176769044
(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
(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)-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
(7S)-7-ethyl-N-hydroxy-6-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 169125506
(7R)-7-ethyl-N-hydroxy-6-spiro[3.5]nonan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 169125865
2-(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868826
8-fluoro-N-hydroxy-2-[(6S)-2-oxaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164867950

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1[C@H]1CCC2(C1)CN(C)C2.
What is the InChIKey of (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?
The InChIKey is IDMBEVNNOWOMJK-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-3-15-8-17-14(6-13(7-18(17)21)19(25)22-26)10-24(15)16-4-5-20(9-16)11-23(2)12-20/h6-7,15-16,26H,3-5,8-12H2,1-2H3,(H,22,25)/t15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164868536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).