(4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride

C18H19ClFNO — CID 13469701

IUPAC(4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride
SMILESCN1CC[C@@]2(c3cccc(F)c3)Oc3ccccc3[C@H]2C1.Cl
InChIInChI=1S/C18H18FNO.ClH/c1-20-10-9-18(13-5-4-6-14(19)11-13)16(12-20)15-7-2-3-8-17(15)21-18;/h2-8,11,16H,9-10,12H2,1H3;1H/t16-,18+;/m1./s1
InChIKeyCRUWIYVTWYRMEN-CLRXKPRGSA-N
MW319.81 g/mol
LogP3.95
Rot. Bonds1

About (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride

(4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride (PubChem CID 13469701) has the molecular formula C18H19ClFNO and a molecular weight of 319.81 g/mol. Its IUPAC name is (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride
PubChem CID13469701
Molecular FormulaC18H19ClFNO
Molecular Weight319.81 g/mol
Exact Mass319.11
IUPAC Name(4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride
SMILESCN1CC[C@@]2(c3cccc(F)c3)Oc3ccccc3[C@H]2C1.Cl
InChIInChI=1S/C18H18FNO.ClH/c1-20-10-9-18(13-5-4-6-14(19)11-13)16(12-20)15-7-2-3-8-17(15)21-18;/h2-8,11,16H,9-10,12H2,1H3;1H/t16-,18+;/m1./s1
InChIKeyCRUWIYVTWYRMEN-CLRXKPRGSA-N
XLogP3.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride?
The IUPAC name of (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride (CID 13469701) is (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride.
What is the SMILES notation for (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride?
The canonical SMILES for (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride is CN1CC[C@@]2(c3cccc(F)c3)Oc3ccccc3[C@H]2C1.Cl.
What is the InChIKey of (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride?
The InChIKey is CRUWIYVTWYRMEN-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H18FNO.ClH/c1-20-10-9-18(13-5-4-6-14(19)11-13)16(12-20)15-7-2-3-8-17(15)21-18;/h2-8,11,16H,9-10,12H2,1H3;1H/t16-,18+;/m1./s1.
What are the key properties of (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride?
(4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride has a molecular weight of 319.81 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride is sourced from PubChem (CID 13469701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).