6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one

C16H16BrF3N2O3 — CID 168998423

IUPAC6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one
SMILESCC1(O)CC(n2c(=O)cc(C(F)(F)F)c3cc(OCCBr)cnc32)C1
InChIInChI=1S/C16H16BrF3N2O3/c1-15(24)6-9(7-15)22-13(23)5-12(16(18,19)20)11-4-10(25-3-2-17)8-21-14(11)22/h4-5,8-9,24H,2-3,6-7H2,1H3
InChIKeyYKSGGLKWNANMJM-UHFFFAOYSA-N
MW421.21 g/mol
LogP3.27
Rot. Bonds4

About 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one

6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one (PubChem CID 168998423) has the molecular formula C16H16BrF3N2O3 and a molecular weight of 421.21 g/mol. Its IUPAC name is 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one
PubChem CID168998423
Molecular FormulaC16H16BrF3N2O3
Molecular Weight421.21 g/mol
Exact Mass420.03
IUPAC Name6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one
SMILESCC1(O)CC(n2c(=O)cc(C(F)(F)F)c3cc(OCCBr)cnc32)C1
InChIInChI=1S/C16H16BrF3N2O3/c1-15(24)6-9(7-15)22-13(23)5-12(16(18,19)20)11-4-10(25-3-2-17)8-21-14(11)22/h4-5,8-9,24H,2-3,6-7H2,1H3
InChIKeyYKSGGLKWNANMJM-UHFFFAOYSA-N
XLogP3.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one?
The IUPAC name of 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one (CID 168998423) is 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one is CC1(O)CC(n2c(=O)cc(C(F)(F)F)c3cc(OCCBr)cnc32)C1.
What is the InChIKey of 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one?
The InChIKey is YKSGGLKWNANMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O3/c1-15(24)6-9(7-15)22-13(23)5-12(16(18,19)20)11-4-10(25-3-2-17)8-21-14(11)22/h4-5,8-9,24H,2-3,6-7H2,1H3.
What are the key properties of 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one?
6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one has a molecular weight of 421.21 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethoxy)-1-(3-hydroxy-3-methylcyclobutyl)-4-(trifluoromethyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 168998423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).