2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide

C18H18F4N2O3 — CID 166106409

IUPAC2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide
SMILESO=C(CN1C[C@@]2(CC2F)c2cc(C(F)(F)F)ccc2C1=O)NC1CC(O)C1
InChIInChI=1S/C18H18F4N2O3/c19-14-6-17(14)8-24(7-15(26)23-10-4-11(25)5-10)16(27)12-2-1-9(3-13(12)17)18(20,21)22/h1-3,10-11,14,25H,4-8H2,(H,23,26)/t10?,11?,14?,17-/m0/s1
InChIKeyBBHPIQVVUQLGQH-DNAULDJNSA-N
MW386.35 g/mol
LogP1.78
Rot. Bonds3

About 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide

2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide (PubChem CID 166106409) has the molecular formula C18H18F4N2O3 and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide
PubChem CID166106409
Molecular FormulaC18H18F4N2O3
Molecular Weight386.35 g/mol
Exact Mass386.13
IUPAC Name2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide
SMILESO=C(CN1C[C@@]2(CC2F)c2cc(C(F)(F)F)ccc2C1=O)NC1CC(O)C1
InChIInChI=1S/C18H18F4N2O3/c19-14-6-17(14)8-24(7-15(26)23-10-4-11(25)5-10)16(27)12-2-1-9(3-13(12)17)18(20,21)22/h1-3,10-11,14,25H,4-8H2,(H,23,26)/t10?,11?,14?,17-/m0/s1
InChIKeyBBHPIQVVUQLGQH-DNAULDJNSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide?
The IUPAC name of 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide (CID 166106409) is 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide.
What is the SMILES notation for 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide?
The canonical SMILES for 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide is O=C(CN1C[C@@]2(CC2F)c2cc(C(F)(F)F)ccc2C1=O)NC1CC(O)C1.
What is the InChIKey of 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide?
The InChIKey is BBHPIQVVUQLGQH-DNAULDJNSA-N. The full InChI is InChI=1S/C18H18F4N2O3/c19-14-6-17(14)8-24(7-15(26)23-10-4-11(25)5-10)16(27)12-2-1-9(3-13(12)17)18(20,21)22/h1-3,10-11,14,25H,4-8H2,(H,23,26)/t10?,11?,14?,17-/m0/s1.
What are the key properties of 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide?
2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide has a molecular weight of 386.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 166106409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).