(4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine

C18H18FNO — CID 22806547

IUPAC(4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine
SMILESFc1cccc(C2O[C@H]3CNCC[C@H]3c3ccccc32)c1
InChIInChI=1S/C18H18FNO/c19-13-5-3-4-12(10-13)18-16-7-2-1-6-14(16)15-8-9-20-11-17(15)21-18/h1-7,10,15,17-18,20H,8-9,11H2/t15-,17-,18?/m0/s1
InChIKeyKFZDSLWYQHWGNX-LUIZSJORSA-N
MW283.35 g/mol
LogP3.39
Rot. Bonds1

About (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine

(4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine (PubChem CID 22806547) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine.

Molecular Properties

Compound Name(4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine
PubChem CID22806547
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name(4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine
SMILESFc1cccc(C2O[C@H]3CNCC[C@H]3c3ccccc32)c1
InChIInChI=1S/C18H18FNO/c19-13-5-3-4-12(10-13)18-16-7-2-1-6-14(16)15-8-9-20-11-17(15)21-18/h1-7,10,15,17-18,20H,8-9,11H2/t15-,17-,18?/m0/s1
InChIKeyKFZDSLWYQHWGNX-LUIZSJORSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine?
The IUPAC name of (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine (CID 22806547) is (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine.
What is the SMILES notation for (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine?
The canonical SMILES for (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine is Fc1cccc(C2O[C@H]3CNCC[C@H]3c3ccccc32)c1.
What is the InChIKey of (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine?
The InChIKey is KFZDSLWYQHWGNX-LUIZSJORSA-N. The full InChI is InChI=1S/C18H18FNO/c19-13-5-3-4-12(10-13)18-16-7-2-1-6-14(16)15-8-9-20-11-17(15)21-18/h1-7,10,15,17-18,20H,8-9,11H2/t15-,17-,18?/m0/s1.
What are the key properties of (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine?
(4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine has a molecular weight of 283.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine is sourced from PubChem (CID 22806547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).