(4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one

C74H89Br4F5N6O22S — CID 159774686

IUPAC(4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one
SMILESCCN1C(=O)[C@H]2COCC[C@@H]2c2cc(Br)cnc21.CCN1C(=O)[C@H]2COCC[C@H]2c2cc(Br)cnc21.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOC1.CCOC(=O)C1=C(c2cc(Br)cnc2F)CCOC1.CCOC(=O)C1COCCC1=O.CCOC(=O)C1COCCC1c1cc(Br)cnc1F.O=C1CCOCC1
InChIInChI=1S/C13H15BrFNO3.C13H13BrFNO3.2C13H15BrN2O2.C9H11F3O6S.C8H12O4.C5H8O2/c2*1-2-19-13(17)11-7-18-4-3-9(11)10-5-8(14)6-16-12(10)15;2*1-2-16-12-10(5-8(14)6-15-12)9-3-4-18-7-11(9)13(16)17;1-2-17-8(13)6-5-16-4-3-7(6)18-19(14,15)9(10,11)12;1-2-12-8(10)6-5-11-4-3-7(6)9;6-5-1-3-7-4-2-5/h5-6,9,11H,2-4,7H2,1H3;5-6H,2-4,7H2,1H3;2*5-6,9,11H,2-4,7H2,1H3;2-5H2,1H3;6H,2-5H2,1H3;1-4H2/t;;9-,11+;9-,11-;;;/m..10.../s1
InChIKeyNGOSUCBVPPCJGB-BXNOCNKGSA-N
MW1861.22 g/mol
LogP11.66
Rot. Bonds14

About (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one

(4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one (PubChem CID 159774686) has the molecular formula C74H89Br4F5N6O22S and a molecular weight of 1861.22 g/mol. Its IUPAC name is (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one.

Molecular Properties

Compound Name(4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one
PubChem CID159774686
Molecular FormulaC74H89Br4F5N6O22S
Molecular Weight1861.22 g/mol
Exact Mass1856.24
IUPAC Name(4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one
SMILESCCN1C(=O)[C@H]2COCC[C@@H]2c2cc(Br)cnc21.CCN1C(=O)[C@H]2COCC[C@H]2c2cc(Br)cnc21.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOC1.CCOC(=O)C1=C(c2cc(Br)cnc2F)CCOC1.CCOC(=O)C1COCCC1=O.CCOC(=O)C1COCCC1c1cc(Br)cnc1F.O=C1CCOCC1
InChIInChI=1S/C13H15BrFNO3.C13H13BrFNO3.2C13H15BrN2O2.C9H11F3O6S.C8H12O4.C5H8O2/c2*1-2-19-13(17)11-7-18-4-3-9(11)10-5-8(14)6-16-12(10)15;2*1-2-16-12-10(5-8(14)6-15-12)9-3-4-18-7-11(9)13(16)17;1-2-17-8(13)6-5-16-4-3-7(6)18-19(14,15)9(10,11)12;1-2-12-8(10)6-5-11-4-3-7(6)9;6-5-1-3-7-4-2-5/h5-6,9,11H,2-4,7H2,1H3;5-6H,2-4,7H2,1H3;2*5-6,9,11H,2-4,7H2,1H3;2-5H2,1H3;6H,2-5H2,1H3;1-4H2/t;;9-,11+;9-,11-;;;/m..10.../s1
InChIKeyNGOSUCBVPPCJGB-BXNOCNKGSA-N
XLogP11.66
TPSA339.50 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001861.22
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 137362125
(4aS,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 129248659
ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157300950
ethyl 3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylate
CID 131329061
ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate
CID 159275978
(4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine
CID 129272062
ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 160878373
4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one
CID 129248844
ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 143066101
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate
CID 166656668
5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87606546

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one?
The IUPAC name of (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one (CID 159774686) is (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one.
What is the SMILES notation for (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one?
The canonical SMILES for (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one is CCN1C(=O)[C@H]2COCC[C@@H]2c2cc(Br)cnc21.CCN1C(=O)[C@H]2COCC[C@H]2c2cc(Br)cnc21.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOC1.CCOC(=O)C1=C(c2cc(Br)cnc2F)CCOC1.CCOC(=O)C1COCCC1=O.CCOC(=O)C1COCCC1c1cc(Br)cnc1F.O=C1CCOCC1.
What is the InChIKey of (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one?
The InChIKey is NGOSUCBVPPCJGB-BXNOCNKGSA-N. The full InChI is InChI=1S/C13H15BrFNO3.C13H13BrFNO3.2C13H15BrN2O2.C9H11F3O6S.C8H12O4.C5H8O2/c2*1-2-19-13(17)11-7-18-4-3-9(11)10-5-8(14)6-16-12(10)15;2*1-2-16-12-10(5-8(14)6-15-12)9-3-4-18-7-11(9)13(16)17;1-2-17-8(13)6-5-16-4-3-7(6)18-19(14,15)9(10,11)12;1-2-12-8(10)6-5-11-4-3-7(6)9;6-5-1-3-7-4-2-5/h5-6,9,11H,2-4,7H2,1H3;5-6H,2-4,7H2,1H3;2*5-6,9,11H,2-4,7H2,1H3;2-5H2,1H3;6H,2-5H2,1H3;1-4H2/t;;9-,11+;9-,11-;;;/m..10.../s1.
What are the key properties of (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one?
(4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one has a molecular weight of 1861.22 g/mol, XLogP of 11.66, 14 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;(4aR,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 4-(5-bromo-2-fluoro-3-pyridinyl)oxane-3-carboxylate;ethyl 4-oxooxane-3-carboxylate;ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate;oxan-4-one is sourced from PubChem (CID 159774686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).