6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine

C23H14Cl2FN3O — CID 130288381

IUPAC6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine
SMILESFc1cc([C@H](Nc2nc3ccc(Cl)cc3o2)c2cc3ccccc3cn2)ccc1Cl
InChIInChI=1S/C23H14Cl2FN3O/c24-16-6-8-19-21(11-16)30-23(28-19)29-22(14-5-7-17(25)18(26)9-14)20-10-13-3-1-2-4-15(13)12-27-20/h1-12,22H,(H,28,29)/t22-/m0/s1
InChIKeyIRKFSQWIJHGRGU-QFIPXVFZSA-N
MW438.29 g/mol
LogP7.02
Rot. Bonds4

About 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine

6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine (PubChem CID 130288381) has the molecular formula C23H14Cl2FN3O and a molecular weight of 438.29 g/mol. Its IUPAC name is 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine
PubChem CID130288381
Molecular FormulaC23H14Cl2FN3O
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine
SMILESFc1cc([C@H](Nc2nc3ccc(Cl)cc3o2)c2cc3ccccc3cn2)ccc1Cl
InChIInChI=1S/C23H14Cl2FN3O/c24-16-6-8-19-21(11-16)30-23(28-19)29-22(14-5-7-17(25)18(26)9-14)20-10-13-3-1-2-4-15(13)12-27-20/h1-12,22H,(H,28,29)/t22-/m0/s1
InChIKeyIRKFSQWIJHGRGU-QFIPXVFZSA-N
XLogP7.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine 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 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine (CID 130288381) is 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine is Fc1cc([C@H](Nc2nc3ccc(Cl)cc3o2)c2cc3ccccc3cn2)ccc1Cl.
What is the InChIKey of 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine?
The InChIKey is IRKFSQWIJHGRGU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H14Cl2FN3O/c24-16-6-8-19-21(11-16)30-23(28-19)29-22(14-5-7-17(25)18(26)9-14)20-10-13-3-1-2-4-15(13)12-27-20/h1-12,22H,(H,28,29)/t22-/m0/s1.
What are the key properties of 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine?
6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine has a molecular weight of 438.29 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 130288381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).