(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

C21H23ClFN3O2 — CID 143987966

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;ethanol
SMILESCCO.Fc1ccc(C2ON=C3/C(=C/C4=CCC=C(Cl)N=C4)CCCN32)cc1
InChIInChI=1S/C19H17ClFN3O.C2H6O/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;1-2-3/h3,5-9,11-12,19H,1-2,4,10H2;3H,2H2,1H3/b15-11+;
InChIKeyOUIDRBQLPNAOTN-KRWCAOSLSA-N
MW403.89 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;ethanol

(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 (PubChem CID 143987966) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 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;ethanol.

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;ethanol
PubChem CID143987966
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
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;ethanol
SMILESCCO.Fc1ccc(C2ON=C3/C(=C/C4=CCC=C(Cl)N=C4)CCCN32)cc1
InChIInChI=1S/C19H17ClFN3O.C2H6O/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;1-2-3/h3,5-9,11-12,19H,1-2,4,10H2;3H,2H2,1H3/b15-11+;
InChIKeyOUIDRBQLPNAOTN-KRWCAOSLSA-N
XLogP4.67
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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

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;ethanol?
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;ethanol (CID 143987966) 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;ethanol.
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;ethanol?
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;ethanol is CCO.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;ethanol?
The InChIKey is OUIDRBQLPNAOTN-KRWCAOSLSA-N. The full InChI is InChI=1S/C19H17ClFN3O.C2H6O/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;1-2-3/h3,5-9,11-12,19H,1-2,4,10H2;3H,2H2,1H3/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;ethanol?
(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 has a molecular weight of 403.89 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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;ethanol is sourced from PubChem (CID 143987966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).