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

C19H22N2O3 — CID 23605794

IUPAC(1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-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)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3/c22-18(16-12-10-14-15(11-12)24-19(23)17(14)16)21-8-6-20(7-9-21)13-4-2-1-3-5-13/h1-5,12,14-17H,6-11H2/t12-,14+,15-,16+,17-/m1/s1
InChIKeyJFSMSPISNCEFDR-LMLQULGWSA-N
MW326.40 g/mol
LogP1.53
Rot. Bonds2

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

(1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 23605794) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID23605794
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-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)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3/c22-18(16-12-10-14-15(11-12)24-19(23)17(14)16)21-8-6-20(7-9-21)13-4-2-1-3-5-13/h1-5,12,14-17H,6-11H2/t12-,14+,15-,16+,17-/m1/s1
InChIKeyJFSMSPISNCEFDR-LMLQULGWSA-N
XLogP1.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 23605794) is (1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-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-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-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)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is JFSMSPISNCEFDR-LMLQULGWSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-18(16-12-10-14-15(11-12)24-19(23)17(14)16)21-8-6-20(7-9-21)13-4-2-1-3-5-13/h1-5,12,14-17H,6-11H2/t12-,14+,15-,16+,17-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 326.40 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9S)-9-(4-phenylpiperazine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 23605794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).