(2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide

C14H17FN2O2 — CID 155598473

IUPAC(2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide
SMILESC[C@H]1C[C@@H]2c3c(F)cc(C(=O)NO)cc3CCN2C1
InChIInChI=1S/C14H17FN2O2/c1-8-4-12-13-9(2-3-17(12)7-8)5-10(6-11(13)15)14(18)16-19/h5-6,8,12,19H,2-4,7H2,1H3,(H,16,18)/t8-,12+/m0/s1
InChIKeyKBCVZNHOFWWSPW-QPUJVOFHSA-N
MW264.30 g/mol
LogP1.88
Rot. Bonds1

About (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide

(2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide (PubChem CID 155598473) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide.

Molecular Properties

Compound Name(2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide
PubChem CID155598473
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name(2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide
SMILESC[C@H]1C[C@@H]2c3c(F)cc(C(=O)NO)cc3CCN2C1
InChIInChI=1S/C14H17FN2O2/c1-8-4-12-13-9(2-3-17(12)7-8)5-10(6-11(13)15)14(18)16-19/h5-6,8,12,19H,2-4,7H2,1H3,(H,16,18)/t8-,12+/m0/s1
InChIKeyKBCVZNHOFWWSPW-QPUJVOFHSA-N
XLogP1.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.88
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 (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide with MolForge

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Related Compounds

(10bS)-10-fluoro-N-hydroxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide
CID 155598366
(2R,3R,10bS)-10-fluoro-N-hydroxy-2,3-dimethyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide
CID 164868790
CID 164868362
CID 164868362
8-fluoro-N-hydroxy-2-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868132
2-cyclobutyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868725
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-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868272
8-fluoro-N-hydroxy-2-[3-[3-(methylamino)propyl]cyclobutyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;molecular hydrogen
CID 164868845
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598384
8-fluoro-N-hydroxy-2-[(6S)-2-oxaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164867950
8-fluoro-N-hydroxy-2-[(3R)-spiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598530
8-fluoro-N-hydroxy-2-[(3S)-spiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598450

Frequently Asked Questions

What is the IUPAC name of (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide?
The IUPAC name of (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide (CID 155598473) is (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide.
What is the SMILES notation for (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide?
The canonical SMILES for (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide is C[C@H]1C[C@@H]2c3c(F)cc(C(=O)NO)cc3CCN2C1.
What is the InChIKey of (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide?
The InChIKey is KBCVZNHOFWWSPW-QPUJVOFHSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-8-4-12-13-9(2-3-17(12)7-8)5-10(6-11(13)15)14(18)16-19/h5-6,8,12,19H,2-4,7H2,1H3,(H,16,18)/t8-,12+/m0/s1.
What are the key properties of (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide?
(2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide has a molecular weight of 264.30 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10bR)-10-fluoro-N-hydroxy-2-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxamide is sourced from PubChem (CID 155598473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).