(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one

C18H14FNO3 — CID 42628108

IUPAC(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc(F)nc2)C[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H14FNO3/c19-18-4-2-12(9-20-18)14-5-13(6-15(21)7-14)11-1-3-16-17(8-11)23-10-22-16/h1-4,7-9,13H,5-6,10H2/t13-/m1/s1
InChIKeyMQCKLNIFQUDINH-CYBMUJFWSA-N
MW311.31 g/mol
LogP3.48
Rot. Bonds2

About (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one

(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one (PubChem CID 42628108) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one
PubChem CID42628108
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC Name(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc(F)nc2)C[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H14FNO3/c19-18-4-2-12(9-20-18)14-5-13(6-15(21)7-14)11-1-3-16-17(8-11)23-10-22-16/h1-4,7-9,13H,5-6,10H2/t13-/m1/s1
InChIKeyMQCKLNIFQUDINH-CYBMUJFWSA-N
XLogP3.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one (CID 42628108) is (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one is O=C1C=C(c2ccc(F)nc2)C[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one?
The InChIKey is MQCKLNIFQUDINH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H14FNO3/c19-18-4-2-12(9-20-18)14-5-13(6-15(21)7-14)11-1-3-16-17(8-11)23-10-22-16/h1-4,7-9,13H,5-6,10H2/t13-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one?
(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one has a molecular weight of 311.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3-pyridinyl)cyclohex-2-en-1-one is sourced from PubChem (CID 42628108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).