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

C21H24FNO3 — CID 4861627

IUPAC1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1CCc2cc(F)ccc2N1C(=O)C12CCC(C)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C21H24FNO3/c1-12-5-6-13-11-14(22)7-8-15(13)23(12)18(26)21-10-9-20(4,19(21,2)3)16(24)17(21)25/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyABARDPINZXVMIK-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.46
Rot. Bonds1

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

1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 4861627) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID4861627
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1CCc2cc(F)ccc2N1C(=O)C12CCC(C)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C21H24FNO3/c1-12-5-6-13-11-14(22)7-8-15(13)23(12)18(26)21-10-9-20(4,19(21,2)3)16(24)17(21)25/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyABARDPINZXVMIK-UHFFFAOYSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 4861627) is 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC1CCc2cc(F)ccc2N1C(=O)C12CCC(C)(C(=O)C1=O)C2(C)C.
What is the InChIKey of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is ABARDPINZXVMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-12-5-6-13-11-14(22)7-8-15(13)23(12)18(26)21-10-9-20(4,19(21,2)3)16(24)17(21)25/h7-8,11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 357.43 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 4861627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).