(8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine

C19H17ClFN3O — CID 143987967

IUPAC(8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine
SMILESFc1ccc(C2ON=C3/C(=C/C4=CCC=C(Cl)N=C4)CCCN32)cc1
InChIInChI=1S/C19H17ClFN3O/c20-17-5-1-3-13(12-22-17)11-15-4-2-10-24-18(15)23-25-19(24)14-6-8-16(21)9-7-14/h3,5-9,11-12,19H,1-2,4,10H2/b15-11+
InChIKeyIQCQFOHFBXMBBF-RVDMUPIBSA-N
MW357.82 g/mol
LogP4.67
Rot. Bonds2

About (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine

(8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine (PubChem CID 143987967) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine.

Molecular Properties

Compound Name(8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine
PubChem CID143987967
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name(8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine
SMILESFc1ccc(C2ON=C3/C(=C/C4=CCC=C(Cl)N=C4)CCCN32)cc1
InChIInChI=1S/C19H17ClFN3O/c20-17-5-1-3-13(12-22-17)11-15-4-2-10-24-18(15)23-25-19(24)14-6-8-16(21)9-7-14/h3,5-9,11-12,19H,1-2,4,10H2/b15-11+
InChIKeyIQCQFOHFBXMBBF-RVDMUPIBSA-N
XLogP4.67
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine with MolForge

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Related Compounds

3-(4-Fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine
CID 91402477
(8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;ethanol
CID 143987966

Frequently Asked Questions

What is the IUPAC name of (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine?
The IUPAC name of (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine (CID 143987967) is (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine.
What is the SMILES notation for (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine?
The canonical SMILES for (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine is Fc1ccc(C2ON=C3/C(=C/C4=CCC=C(Cl)N=C4)CCCN32)cc1.
What is the InChIKey of (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine?
The InChIKey is IQCQFOHFBXMBBF-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c20-17-5-1-3-13(12-22-17)11-15-4-2-10-24-18(15)23-25-19(24)14-6-8-16(21)9-7-14/h3,5-9,11-12,19H,1-2,4,10H2/b15-11+.
What are the key properties of (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine?
(8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine has a molecular weight of 357.82 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine is sourced from PubChem (CID 143987967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).