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

C13H13BrF2N2O2 — CID 166651679

IUPAC(10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
SMILESO=C1C2COCC[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-PEHGTWAWSA-N
MW347.16 g/mol
LogP2.58
Rot. Bonds2

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

(10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one (PubChem CID 166651679) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is (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(10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
PubChem CID166651679
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name(10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
SMILESO=C1C2COCC[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-PEHGTWAWSA-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

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Frequently Asked Questions

What is the IUPAC name of (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 (10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one (CID 166651679) is (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 (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 (10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one is O=C1C2COCC[C@H]2c2cc(Br)cnc2N1CC(F)F.
What is the InChIKey of (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-PEHGTWAWSA-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 (10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
(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 (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 166651679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).