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

C20H21NO3 — CID 23605799

IUPAC(1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-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)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H21NO3/c22-19(17-14-10-15-16(11-14)24-20(23)18(15)17)21-8-6-13(7-9-21)12-4-2-1-3-5-12/h1-6,14-18H,7-11H2/t14-,15+,16-,17+,18-/m1/s1
InChIKeyAINCRZNXOGWIRN-MDMSPXHWSA-N
MW323.39 g/mol
LogP2.50
Rot. Bonds2

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

(1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 23605799) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID23605799
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-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)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H21NO3/c22-19(17-14-10-15-16(11-14)24-20(23)18(15)17)21-8-6-13(7-9-21)12-4-2-1-3-5-12/h1-6,14-18H,7-11H2/t14-,15+,16-,17+,18-/m1/s1
InChIKeyAINCRZNXOGWIRN-MDMSPXHWSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 23605799) is (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-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)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is AINCRZNXOGWIRN-MDMSPXHWSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19(17-14-10-15-16(11-14)24-20(23)18(15)17)21-8-6-13(7-9-21)12-4-2-1-3-5-12/h1-6,14-18H,7-11H2/t14-,15+,16-,17+,18-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 323.39 g/mol, XLogP of 2.50, 2 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-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 23605799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).