(1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C18H19NO3 — CID 6624706

IUPAC(1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2C[C@H]3C[C@@H]2[C@@H]1[C@H]3C(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H19NO3/c20-17(19-7-3-5-10-4-1-2-6-13(10)19)15-11-8-12-14(9-11)22-18(21)16(12)15/h1-2,4,6,11-12,14-16H,3,5,7-9H2/t11-,12+,14-,15+,16-/m1/s1
InChIKeyBAYYAUBJVLNGQO-XHXGSEDSSA-N
MW297.35 g/mol
LogP2.16
Rot. Bonds1

About (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 6624706) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID6624706
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2C[C@H]3C[C@@H]2[C@@H]1[C@H]3C(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H19NO3/c20-17(19-7-3-5-10-4-1-2-6-13(10)19)15-11-8-12-14(9-11)22-18(21)16(12)15/h1-2,4,6,11-12,14-16H,3,5,7-9H2/t11-,12+,14-,15+,16-/m1/s1
InChIKeyBAYYAUBJVLNGQO-XHXGSEDSSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 6624706) is (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@@H]1[C@H]3C(=O)N1CCCc2ccccc21.
What is the InChIKey of (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is BAYYAUBJVLNGQO-XHXGSEDSSA-N. The full InChI is InChI=1S/C18H19NO3/c20-17(19-7-3-5-10-4-1-2-6-13(10)19)15-11-8-12-14(9-11)22-18(21)16(12)15/h1-2,4,6,11-12,14-16H,3,5,7-9H2/t11-,12+,14-,15+,16-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 297.35 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9S)-9-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 6624706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).