3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine

C17H19BrN2O — CID 116783406

IUPAC3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine
SMILESCC1(C)C(Nc2cccc3cc(Br)cnc23)C2CCOC21
InChIInChI=1S/C17H19BrN2O/c1-17(2)15(12-6-7-21-16(12)17)20-13-5-3-4-10-8-11(18)9-19-14(10)13/h3-5,8-9,12,15-16,20H,6-7H2,1-2H3
InChIKeyHFZNWRATLKTJED-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.22
Rot. Bonds2

About 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine

3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine (PubChem CID 116783406) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine.

Molecular Properties

Compound Name3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine
PubChem CID116783406
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine
SMILESCC1(C)C(Nc2cccc3cc(Br)cnc23)C2CCOC21
InChIInChI=1S/C17H19BrN2O/c1-17(2)15(12-6-7-21-16(12)17)20-13-5-3-4-10-8-11(18)9-19-14(10)13/h3-5,8-9,12,15-16,20H,6-7H2,1-2H3
InChIKeyHFZNWRATLKTJED-UHFFFAOYSA-N
XLogP4.22
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine?
The IUPAC name of 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine (CID 116783406) is 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine.
What is the SMILES notation for 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine?
The canonical SMILES for 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine is CC1(C)C(Nc2cccc3cc(Br)cnc23)C2CCOC21.
What is the InChIKey of 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine?
The InChIKey is HFZNWRATLKTJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-17(2)15(12-6-7-21-16(12)17)20-13-5-3-4-10-8-11(18)9-19-14(10)13/h3-5,8-9,12,15-16,20H,6-7H2,1-2H3.
What are the key properties of 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine?
3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine has a molecular weight of 347.26 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)quinolin-8-amine is sourced from PubChem (CID 116783406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).