2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one

C19H20FNO4 — CID 166283648

IUPAC2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one
SMILESO=C(c1cc(=O)c2ccc(F)cc2o1)N1C[C@H]2CCCC[C@@]2(CO)C1
InChIInChI=1S/C19H20FNO4/c20-13-4-5-14-15(23)8-17(25-16(14)7-13)18(24)21-9-12-3-1-2-6-19(12,10-21)11-22/h4-5,7-8,12,22H,1-3,6,9-11H2/t12-,19+/m1/s1
InChIKeyWSYLXMZPFIJXMV-BLVKFPJESA-N
MW345.37 g/mol
LogP2.56
Rot. Bonds2

About 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one

2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one (PubChem CID 166283648) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one.

Molecular Properties

Compound Name2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one
PubChem CID166283648
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one
SMILESO=C(c1cc(=O)c2ccc(F)cc2o1)N1C[C@H]2CCCC[C@@]2(CO)C1
InChIInChI=1S/C19H20FNO4/c20-13-4-5-14-15(23)8-17(25-16(14)7-13)18(24)21-9-12-3-1-2-6-19(12,10-21)11-22/h4-5,7-8,12,22H,1-3,6,9-11H2/t12-,19+/m1/s1
InChIKeyWSYLXMZPFIJXMV-BLVKFPJESA-N
XLogP2.56
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one?
The IUPAC name of 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one (CID 166283648) is 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one.
What is the SMILES notation for 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one?
The canonical SMILES for 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one is O=C(c1cc(=O)c2ccc(F)cc2o1)N1C[C@H]2CCCC[C@@]2(CO)C1.
What is the InChIKey of 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one?
The InChIKey is WSYLXMZPFIJXMV-BLVKFPJESA-N. The full InChI is InChI=1S/C19H20FNO4/c20-13-4-5-14-15(23)8-17(25-16(14)7-13)18(24)21-9-12-3-1-2-6-19(12,10-21)11-22/h4-5,7-8,12,22H,1-3,6,9-11H2/t12-,19+/m1/s1.
What are the key properties of 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one?
2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one has a molecular weight of 345.37 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one is sourced from PubChem (CID 166283648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).