8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid

C18H18F2N2O3 — CID 167785983

IUPAC8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid
SMILESO=C(O)c1ccc(NCC2CC3(CO2)CC(F)(F)C3)c2ncccc12
InChIInChI=1S/C18H18F2N2O3/c19-18(20)8-17(9-18)6-11(25-10-17)7-22-14-4-3-13(16(23)24)12-2-1-5-21-15(12)14/h1-5,11,22H,6-10H2,(H,23,24)
InChIKeyWBKMQMSHJBINGP-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.55
Rot. Bonds4

About 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid

8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid (PubChem CID 167785983) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid
PubChem CID167785983
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid
SMILESO=C(O)c1ccc(NCC2CC3(CO2)CC(F)(F)C3)c2ncccc12
InChIInChI=1S/C18H18F2N2O3/c19-18(20)8-17(9-18)6-11(25-10-17)7-22-14-4-3-13(16(23)24)12-2-1-5-21-15(12)14/h1-5,11,22H,6-10H2,(H,23,24)
InChIKeyWBKMQMSHJBINGP-UHFFFAOYSA-N
XLogP3.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid?
The IUPAC name of 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid (CID 167785983) is 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid.
What is the SMILES notation for 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid?
The canonical SMILES for 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid is O=C(O)c1ccc(NCC2CC3(CO2)CC(F)(F)C3)c2ncccc12.
What is the InChIKey of 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid?
The InChIKey is WBKMQMSHJBINGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c19-18(20)8-17(9-18)6-11(25-10-17)7-22-14-4-3-13(16(23)24)12-2-1-5-21-15(12)14/h1-5,11,22H,6-10H2,(H,23,24).
What are the key properties of 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid?
8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid is sourced from PubChem (CID 167785983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).