(1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C22H20FN3O2 — CID 26320527

IUPAC(1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1cccc2ccc(CN3C[C@@H]4C[C@H]3C(=O)N4c3ccccc3F)nc12
InChIInChI=1S/C22H20FN3O2/c1-28-20-8-4-5-14-9-10-15(24-21(14)20)12-25-13-16-11-19(25)22(27)26(16)18-7-3-2-6-17(18)23/h2-10,16,19H,11-13H2,1H3/t16-,19-/m0/s1
InChIKeyIJJHGPKGPYFZSL-LPHOPBHVSA-N
MW377.42 g/mol
LogP3.37
Rot. Bonds4

About (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 26320527) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID26320527
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name(1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1cccc2ccc(CN3C[C@@H]4C[C@H]3C(=O)N4c3ccccc3F)nc12
InChIInChI=1S/C22H20FN3O2/c1-28-20-8-4-5-14-9-10-15(24-21(14)20)12-25-13-16-11-19(25)22(27)26(16)18-7-3-2-6-17(18)23/h2-10,16,19H,11-13H2,1H3/t16-,19-/m0/s1
InChIKeyIJJHGPKGPYFZSL-LPHOPBHVSA-N
XLogP3.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 26320527) is (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1cccc2ccc(CN3C[C@@H]4C[C@H]3C(=O)N4c3ccccc3F)nc12.
What is the InChIKey of (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is IJJHGPKGPYFZSL-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-28-20-8-4-5-14-9-10-15(24-21(14)20)12-25-13-16-11-19(25)22(27)26(16)18-7-3-2-6-17(18)23/h2-10,16,19H,11-13H2,1H3/t16-,19-/m0/s1.
What are the key properties of (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 377.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 26320527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).