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

C21H26FNO2 — CID 50937796

IUPAC(1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@](C)(C(=O)C1)C2(C)C
InChIInChI=1S/C21H26FNO2/c1-13-5-6-14-11-15(22)7-8-16(14)23(13)18(25)21-10-9-20(4,17(24)12-21)19(21,2)3/h7-8,11,13H,5-6,9-10,12H2,1-4H3/t13-,20+,21+/m0/s1
InChIKeyCUZYYBBWGOTCTF-JDORSLCVSA-N
MW343.44 g/mol
LogP4.28
Rot. Bonds1

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

(1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 50937796) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID50937796
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@](C)(C(=O)C1)C2(C)C
InChIInChI=1S/C21H26FNO2/c1-13-5-6-14-11-15(22)7-8-16(14)23(13)18(25)21-10-9-20(4,17(24)12-21)19(21,2)3/h7-8,11,13H,5-6,9-10,12H2,1-4H3/t13-,20+,21+/m0/s1
InChIKeyCUZYYBBWGOTCTF-JDORSLCVSA-N
XLogP4.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 50937796) is (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@](C)(C(=O)C1)C2(C)C.
What is the InChIKey of (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is CUZYYBBWGOTCTF-JDORSLCVSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-13-5-6-14-11-15(22)7-8-16(14)23(13)18(25)21-10-9-20(4,17(24)12-21)19(21,2)3/h7-8,11,13H,5-6,9-10,12H2,1-4H3/t13-,20+,21+/m0/s1.
What are the key properties of (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 343.44 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 50937796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).