(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride

C20H16ClNO2 — CID 171185446

IUPAC(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc3ccc4cccc5ccc2c3c45)CCO1
InChIInChI=1S/C20H15NO2.ClH/c22-20-21-17(10-11-23-20)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)19(14)18(12)13;/h1-9,17H,10-11H2,(H,21,22);1H/t17-;/m1./s1
InChIKeyPSPFUMSDRYNMEA-UNTBIKODSA-N
MW337.81 g/mol
LogP5.18
Rot. Bonds1

About (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride

(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185446) has the molecular formula C20H16ClNO2 and a molecular weight of 337.81 g/mol. Its IUPAC name is (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185446
Molecular FormulaC20H16ClNO2
Molecular Weight337.81 g/mol
Exact Mass337.09
IUPAC Name(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc3ccc4cccc5ccc2c3c45)CCO1
InChIInChI=1S/C20H15NO2.ClH/c22-20-21-17(10-11-23-20)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)19(14)18(12)13;/h1-9,17H,10-11H2,(H,21,22);1H/t17-;/m1./s1
InChIKeyPSPFUMSDRYNMEA-UNTBIKODSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.81
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride (CID 171185446) is (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@@H](c2ccc3ccc4cccc5ccc2c3c45)CCO1.
What is the InChIKey of (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is PSPFUMSDRYNMEA-UNTBIKODSA-N. The full InChI is InChI=1S/C20H15NO2.ClH/c22-20-21-17(10-11-23-20)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)19(14)18(12)13;/h1-9,17H,10-11H2,(H,21,22);1H/t17-;/m1./s1.
What are the key properties of (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 337.81 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).