[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol

C20H20ClF2N3O2 — CID 146339314

IUPAC[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
SMILESOC[C@@H]1C[C@H](n2c(C3CC(F)(F)C3)nc3cnc4ccc(Cl)cc4c32)CCO1
InChIInChI=1S/C20H20ClF2N3O2/c21-12-1-2-16-15(5-12)18-17(9-24-16)25-19(11-7-20(22,23)8-11)26(18)13-3-4-28-14(6-13)10-27/h1-2,5,9,11,13-14,27H,3-4,6-8,10H2/t13-,14+/m1/s1
InChIKeyKWAXJYUJSWMYQT-KGLIPLIRSA-N
MW407.85 g/mol
LogP4.46
Rot. Bonds3

About [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol

[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol (PubChem CID 146339314) has the molecular formula C20H20ClF2N3O2 and a molecular weight of 407.85 g/mol. Its IUPAC name is [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
PubChem CID146339314
Molecular FormulaC20H20ClF2N3O2
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
SMILESOC[C@@H]1C[C@H](n2c(C3CC(F)(F)C3)nc3cnc4ccc(Cl)cc4c32)CCO1
InChIInChI=1S/C20H20ClF2N3O2/c21-12-1-2-16-15(5-12)18-17(9-24-16)25-19(11-7-20(22,23)8-11)26(18)13-3-4-28-14(6-13)10-27/h1-2,5,9,11,13-14,27H,3-4,6-8,10H2/t13-,14+/m1/s1
InChIKeyKWAXJYUJSWMYQT-KGLIPLIRSA-N
XLogP4.46
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol?
The IUPAC name of [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol (CID 146339314) is [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol?
The canonical SMILES for [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol is OC[C@@H]1C[C@H](n2c(C3CC(F)(F)C3)nc3cnc4ccc(Cl)cc4c32)CCO1.
What is the InChIKey of [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol?
The InChIKey is KWAXJYUJSWMYQT-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2/c21-12-1-2-16-15(5-12)18-17(9-24-16)25-19(11-7-20(22,23)8-11)26(18)13-3-4-28-14(6-13)10-27/h1-2,5,9,11,13-14,27H,3-4,6-8,10H2/t13-,14+/m1/s1.
What are the key properties of [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol?
[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol has a molecular weight of 407.85 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol is sourced from PubChem (CID 146339314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).