6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one

C28H28FN3O2 — CID 57455477

IUPAC6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CN3CC(F)C3)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12
InChIInChI=1S/C28H28FN3O2/c29-24-17-32(18-24)16-23-13-22-7-8-30-28(33)27(22)26-14-21(5-6-25(23)26)20-3-1-19(2-4-20)15-31-9-11-34-12-10-31/h1-8,13-14,24H,9-12,15-18H2,(H,30,33)
InChIKeyGAMZXTHILNERGR-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.33
Rot. Bonds5

About 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one

6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one (PubChem CID 57455477) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
PubChem CID57455477
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CN3CC(F)C3)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12
InChIInChI=1S/C28H28FN3O2/c29-24-17-32(18-24)16-23-13-22-7-8-30-28(33)27(22)26-14-21(5-6-25(23)26)20-3-1-19(2-4-20)15-31-9-11-34-12-10-31/h1-8,13-14,24H,9-12,15-18H2,(H,30,33)
InChIKeyGAMZXTHILNERGR-UHFFFAOYSA-N
XLogP4.33
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one with MolForge

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Related Compounds

9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one
CID 15982485
6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
CID 57455474
9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161131902
9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one
CID 57455516
6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455500
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
5-(4-fluorophenyl)-3-[[4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyridin-2-one
CID 92570085
4-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl]morpholine
CID 39233571
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
4-[[4-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)phenyl]methyl]morpholine
CID 87554292
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 10891323

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one (CID 57455477) is 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one is O=c1[nH]ccc2cc(CN3CC(F)C3)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12.
What is the InChIKey of 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The InChIKey is GAMZXTHILNERGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c29-24-17-32(18-24)16-23-13-22-7-8-30-28(33)27(22)26-14-21(5-6-25(23)26)20-3-1-19(2-4-20)15-31-9-11-34-12-10-31/h1-8,13-14,24H,9-12,15-18H2,(H,30,33).
What are the key properties of 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one has a molecular weight of 457.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 57455477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).