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

C19H23NO3 — CID 2898173

IUPAC1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCCc4ccccc43)(OC1=O)C2(C)C
InChIInChI=1S/C19H23NO3/c1-17(2)18(3)10-11-19(17,23-16(18)22)15(21)20-12-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,6,8,10-12H2,1-3H3
InChIKeyABWBCQMJMOTENL-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.09
Rot. Bonds1

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

1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 2898173) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID2898173
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCCc4ccccc43)(OC1=O)C2(C)C
InChIInChI=1S/C19H23NO3/c1-17(2)18(3)10-11-19(17,23-16(18)22)15(21)20-12-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,6,8,10-12H2,1-3H3
InChIKeyABWBCQMJMOTENL-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 2898173) is 1-(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 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC12CCC(C(=O)N3CCCc4ccccc43)(OC1=O)C2(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ABWBCQMJMOTENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-17(2)18(3)10-11-19(17,23-16(18)22)15(21)20-12-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,6,8,10-12H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 313.40 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 2898173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).