(1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C20H24FNO3 — CID 99721750

IUPAC(1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C20H24FNO3/c1-12-5-6-13-11-14(21)7-8-15(13)22(12)16(23)20-10-9-19(4,17(24)25-20)18(20,2)3/h7-8,11-12H,5-6,9-10H2,1-4H3/t12-,19-,20-/m0/s1
InChIKeyQFVBCVIDAINDJL-OUWQEXSBSA-N
MW345.41 g/mol
LogP3.62
Rot. Bonds1

About (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 99721750) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID99721750
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name(1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C20H24FNO3/c1-12-5-6-13-11-14(21)7-8-15(13)22(12)16(23)20-10-9-19(4,17(24)25-20)18(20,2)3/h7-8,11-12H,5-6,9-10H2,1-4H3/t12-,19-,20-/m0/s1
InChIKeyQFVBCVIDAINDJL-OUWQEXSBSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 99721750) is (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is QFVBCVIDAINDJL-OUWQEXSBSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-12-5-6-13-11-14(21)7-8-15(13)22(12)16(23)20-10-9-19(4,17(24)25-20)18(20,2)3/h7-8,11-12H,5-6,9-10H2,1-4H3/t12-,19-,20-/m0/s1.
What are the key properties of (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 345.41 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 99721750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).