3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine

C20H16ClFN4O — CID 10156772

IUPAC3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine
SMILESFc1c(NCCc2ccccc2)ccc2c(Nc3ccc(Cl)nc3)noc12
InChIInChI=1S/C20H16ClFN4O/c21-17-9-6-14(12-24-17)25-20-15-7-8-16(18(22)19(15)27-26-20)23-11-10-13-4-2-1-3-5-13/h1-9,12,23H,10-11H2,(H,25,26)
InChIKeyOWFXMDYAYKEQAK-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.41
Rot. Bonds6

About 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine

3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine (PubChem CID 10156772) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine.

Molecular Properties

Compound Name3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine
PubChem CID10156772
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine
SMILESFc1c(NCCc2ccccc2)ccc2c(Nc3ccc(Cl)nc3)noc12
InChIInChI=1S/C20H16ClFN4O/c21-17-9-6-14(12-24-17)25-20-15-7-8-16(18(22)19(15)27-26-20)23-11-10-13-4-2-1-3-5-13/h1-9,12,23H,10-11H2,(H,25,26)
InChIKeyOWFXMDYAYKEQAK-UHFFFAOYSA-N
XLogP5.41
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine 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 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine?
The IUPAC name of 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine (CID 10156772) is 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine.
What is the SMILES notation for 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine?
The canonical SMILES for 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine is Fc1c(NCCc2ccccc2)ccc2c(Nc3ccc(Cl)nc3)noc12.
What is the InChIKey of 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine?
The InChIKey is OWFXMDYAYKEQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c21-17-9-6-14(12-24-17)25-20-15-7-8-16(18(22)19(15)27-26-20)23-11-10-13-4-2-1-3-5-13/h1-9,12,23H,10-11H2,(H,25,26).
What are the key properties of 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine?
3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine has a molecular weight of 382.83 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylethyl)-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 10156772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).