1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea

C22H19F3N4O2 — CID 25098049

IUPAC1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESO=C(Nc1cccc2cnccc12)NC1C2CN(c3ccccc3OC(F)(F)F)CC21
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)31-19-7-2-1-6-18(19)29-11-15-16(12-29)20(15)28-21(30)27-17-5-3-4-13-10-26-9-8-14(13)17/h1-10,15-16,20H,11-12H2,(H2,27,28,30)
InChIKeyAVVWUADVDDGOMD-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.39
Rot. Bonds4

About 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea

1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea (PubChem CID 25098049) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
PubChem CID25098049
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESO=C(Nc1cccc2cnccc12)NC1C2CN(c3ccccc3OC(F)(F)F)CC21
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)31-19-7-2-1-6-18(19)29-11-15-16(12-29)20(15)28-21(30)27-17-5-3-4-13-10-26-9-8-14(13)17/h1-10,15-16,20H,11-12H2,(H2,27,28,30)
InChIKeyAVVWUADVDDGOMD-UHFFFAOYSA-N
XLogP4.39
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea (CID 25098049) is 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea is O=C(Nc1cccc2cnccc12)NC1C2CN(c3ccccc3OC(F)(F)F)CC21.
What is the InChIKey of 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The InChIKey is AVVWUADVDDGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-22(24,25)31-19-7-2-1-6-18(19)29-11-15-16(12-29)20(15)28-21(30)27-17-5-3-4-13-10-26-9-8-14(13)17/h1-10,15-16,20H,11-12H2,(H2,27,28,30).
What are the key properties of 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea has a molecular weight of 428.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea is sourced from PubChem (CID 25098049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).