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

C21H18ClFN4O — CID 10272100

IUPAC3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine
SMILESCC(CNc1ccc2c(Nc3ccc(Cl)nc3)noc2c1F)c1ccccc1
InChIInChI=1S/C21H18ClFN4O/c1-13(14-5-3-2-4-6-14)11-24-17-9-8-16-20(19(17)23)28-27-21(16)26-15-7-10-18(22)25-12-15/h2-10,12-13,24H,11H2,1H3,(H,26,27)
InChIKeyWXKCLPOBIKURGB-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.97
Rot. Bonds6

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

3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine (PubChem CID 10272100) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine.

Molecular Properties

Compound Name3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine
PubChem CID10272100
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine
SMILESCC(CNc1ccc2c(Nc3ccc(Cl)nc3)noc2c1F)c1ccccc1
InChIInChI=1S/C21H18ClFN4O/c1-13(14-5-3-2-4-6-14)11-24-17-9-8-16-20(19(17)23)28-27-21(16)26-15-7-10-18(22)25-12-15/h2-10,12-13,24H,11H2,1H3,(H,26,27)
InChIKeyWXKCLPOBIKURGB-UHFFFAOYSA-N
XLogP5.97
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine?
The IUPAC name of 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine (CID 10272100) is 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine.
What is the SMILES notation for 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine?
The canonical SMILES for 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine is CC(CNc1ccc2c(Nc3ccc(Cl)nc3)noc2c1F)c1ccccc1.
What is the InChIKey of 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine?
The InChIKey is WXKCLPOBIKURGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-13(14-5-3-2-4-6-14)11-24-17-9-8-16-20(19(17)23)28-27-21(16)26-15-7-10-18(22)25-12-15/h2-10,12-13,24H,11H2,1H3,(H,26,27).
What are the key properties of 3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine?
3-N-(6-chloro-3-pyridinyl)-7-fluoro-6-N-(2-phenylpropyl)-1,2-benzoxazole-3,6-diamine has a molecular weight of 396.85 g/mol, XLogP of 5.97, 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-phenylpropyl)-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 10272100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).