(11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide

C14H17FN2O3 — CID 164868746

IUPAC(11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide
SMILESC[C@@]12COCCN1Cc1c(F)cc(C(=O)NO)cc1C2
InChIInChI=1S/C14H17FN2O3/c1-14-6-10-4-9(13(18)16-19)5-12(15)11(10)7-17(14)2-3-20-8-14/h4-5,19H,2-3,6-8H2,1H3,(H,16,18)/t14-/m1/s1
InChIKeyWILXVGIEQPMVNP-CQSZACIVSA-N
MW280.30 g/mol
LogP1.09
Rot. Bonds1

About (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide

(11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide (PubChem CID 164868746) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name(11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide
PubChem CID164868746
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide
SMILESC[C@@]12COCCN1Cc1c(F)cc(C(=O)NO)cc1C2
InChIInChI=1S/C14H17FN2O3/c1-14-6-10-4-9(13(18)16-19)5-12(15)11(10)7-17(14)2-3-20-8-14/h4-5,19H,2-3,6-8H2,1H3,(H,16,18)/t14-/m1/s1
InChIKeyWILXVGIEQPMVNP-CQSZACIVSA-N
XLogP1.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.09
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 (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(11aS)-10-fluoro-N-hydroxy-11a-methyl-1,2,3,4,6,11-hexahydrobenzo[b]quinolizine-8-carboxamide
CID 164868822
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-[(8R)-5-oxa-2-azaspiro[3.5]nonan-8-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868568
5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
8-fluoro-N-hydroxy-2-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868132
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598384
2-(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868826
2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
CID 164867967
2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
CID 164867745
2-cyclobutyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868725
8-fluoro-N-hydroxy-2-[(3S)-spiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598450
8-fluoro-N-hydroxy-2-[(8S)-spiro[3.5]nonan-8-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 171594598

Frequently Asked Questions

What is the IUPAC name of (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide?
The IUPAC name of (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide (CID 164868746) is (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide.
What is the SMILES notation for (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide?
The canonical SMILES for (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide is C[C@@]12COCCN1Cc1c(F)cc(C(=O)NO)cc1C2.
What is the InChIKey of (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide?
The InChIKey is WILXVGIEQPMVNP-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-14-6-10-4-9(13(18)16-19)5-12(15)11(10)7-17(14)2-3-20-8-14/h4-5,19H,2-3,6-8H2,1H3,(H,16,18)/t14-/m1/s1.
What are the key properties of (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide?
(11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide has a molecular weight of 280.30 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide is sourced from PubChem (CID 164868746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).