6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine

C17H13ClFN3O — CID 143020106

IUPAC6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine
SMILESC=C(C1=C(N)N=CCC=C1)c1oncc1-c1cccc(Cl)c1F
InChIInChI=1S/C17H13ClFN3O/c1-10(11-5-2-3-8-21-17(11)20)16-13(9-22-23-16)12-6-4-7-14(18)15(12)19/h2,4-9H,1,3,20H2
InChIKeyXUDRQYNHKGOCAD-UHFFFAOYSA-N
MW329.76 g/mol
LogP4.35
Rot. Bonds3

About 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine

6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine (PubChem CID 143020106) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine.

Molecular Properties

Compound Name6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine
PubChem CID143020106
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine
SMILESC=C(C1=C(N)N=CCC=C1)c1oncc1-c1cccc(Cl)c1F
InChIInChI=1S/C17H13ClFN3O/c1-10(11-5-2-3-8-21-17(11)20)16-13(9-22-23-16)12-6-4-7-14(18)15(12)19/h2,4-9H,1,3,20H2
InChIKeyXUDRQYNHKGOCAD-UHFFFAOYSA-N
XLogP4.35
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine?
The IUPAC name of 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine (CID 143020106) is 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine.
What is the SMILES notation for 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine?
The canonical SMILES for 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine is C=C(C1=C(N)N=CCC=C1)c1oncc1-c1cccc(Cl)c1F.
What is the InChIKey of 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine?
The InChIKey is XUDRQYNHKGOCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c1-10(11-5-2-3-8-21-17(11)20)16-13(9-22-23-16)12-6-4-7-14(18)15(12)19/h2,4-9H,1,3,20H2.
What are the key properties of 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine?
6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine has a molecular weight of 329.76 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(3-chloro-2-fluorophenyl)-1,2-oxazol-5-yl]ethenyl]-3H-azepin-7-amine is sourced from PubChem (CID 143020106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).