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

C13H15BrN2O2 — CID 129248706

IUPAC(4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
SMILESCCN1C(=O)[C@@H]2COCC[C@@H]2c2cc(Br)cnc21
InChIInChI=1S/C13H15BrN2O2/c1-2-16-12-10(5-8(14)6-15-12)9-3-4-18-7-11(9)13(16)17/h5-6,9,11H,2-4,7H2,1H3/t9-,11-/m1/s1
InChIKeyKLWOSPPAZJFCPC-MWLCHTKSSA-N
MW311.18 g/mol
LogP2.33
Rot. Bonds1

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

(4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one (PubChem CID 129248706) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one.

Molecular Properties

Compound Name(4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
PubChem CID129248706
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name(4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
SMILESCCN1C(=O)[C@@H]2COCC[C@@H]2c2cc(Br)cnc21
InChIInChI=1S/C13H15BrN2O2/c1-2-16-12-10(5-8(14)6-15-12)9-3-4-18-7-11(9)13(16)17/h5-6,9,11H,2-4,7H2,1H3/t9-,11-/m1/s1
InChIKeyKLWOSPPAZJFCPC-MWLCHTKSSA-N
XLogP2.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The IUPAC name of (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one (CID 129248706) is (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one.
What is the SMILES notation for (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The canonical SMILES for (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one is CCN1C(=O)[C@@H]2COCC[C@@H]2c2cc(Br)cnc21.
What is the InChIKey of (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The InChIKey is KLWOSPPAZJFCPC-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-16-12-10(5-8(14)6-15-12)9-3-4-18-7-11(9)13(16)17/h5-6,9,11H,2-4,7H2,1H3/t9-,11-/m1/s1.
What are the key properties of (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
(4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one has a molecular weight of 311.18 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one is sourced from PubChem (CID 129248706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).