(4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one

C13H13BrF2N2O2 — CID 129271889

IUPAC(4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
SMILESO=C1[C@@H]2COCC[C@H]2c2cc(Br)cnc2N1CC(F)F
InChIInChI=1S/C13H13BrF2N2O2/c14-7-3-9-8-1-2-20-6-10(8)13(19)18(5-11(15)16)12(9)17-4-7/h3-4,8,10-11H,1-2,5-6H2/t8-,10+/m0/s1
InChIKeyXIXDSZKQRMDEEF-WCBMZHEXSA-N
MW347.16 g/mol
LogP2.58
Rot. Bonds2

About (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one

(4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one (PubChem CID 129271889) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one.

Molecular Properties

Compound Name(4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
PubChem CID129271889
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name(4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
SMILESO=C1[C@@H]2COCC[C@H]2c2cc(Br)cnc2N1CC(F)F
InChIInChI=1S/C13H13BrF2N2O2/c14-7-3-9-8-1-2-20-6-10(8)13(19)18(5-11(15)16)12(9)17-4-7/h3-4,8,10-11H,1-2,5-6H2/t8-,10+/m0/s1
InChIKeyXIXDSZKQRMDEEF-WCBMZHEXSA-N
XLogP2.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The IUPAC name of (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one (CID 129271889) is (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one.
What is the SMILES notation for (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The canonical SMILES for (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one is O=C1[C@@H]2COCC[C@H]2c2cc(Br)cnc2N1CC(F)F.
What is the InChIKey of (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The InChIKey is XIXDSZKQRMDEEF-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2/c14-7-3-9-8-1-2-20-6-10(8)13(19)18(5-11(15)16)12(9)17-4-7/h3-4,8,10-11H,1-2,5-6H2/t8-,10+/m0/s1.
What are the key properties of (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
(4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one has a molecular weight of 347.16 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one is sourced from PubChem (CID 129271889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).