5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C15H12ClFN4O2 — CID 155551616

IUPAC5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=Nc3nonc3NC(c3cc(Cl)ccc3F)C12
InChIInChI=1S/C15H12ClFN4O2/c16-7-4-5-9(17)8(6-7)13-12-10(2-1-3-11(12)22)18-14-15(19-13)21-23-20-14/h4-6,12-13H,1-3H2,(H,19,21)
InChIKeyNKTHIAZZWZQUIV-UHFFFAOYSA-N
MW334.74 g/mol
LogP3.47
Rot. Bonds1

About 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 155551616) has the molecular formula C15H12ClFN4O2 and a molecular weight of 334.74 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID155551616
Molecular FormulaC15H12ClFN4O2
Molecular Weight334.74 g/mol
Exact Mass334.06
IUPAC Name5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=Nc3nonc3NC(c3cc(Cl)ccc3F)C12
InChIInChI=1S/C15H12ClFN4O2/c16-7-4-5-9(17)8(6-7)13-12-10(2-1-3-11(12)22)18-14-15(19-13)21-23-20-14/h4-6,12-13H,1-3H2,(H,19,21)
InChIKeyNKTHIAZZWZQUIV-UHFFFAOYSA-N
XLogP3.47
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 155551616) is 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is O=C1CCCC2=Nc3nonc3NC(c3cc(Cl)ccc3F)C12.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is NKTHIAZZWZQUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2/c16-7-4-5-9(17)8(6-7)13-12-10(2-1-3-11(12)22)18-14-15(19-13)21-23-20-14/h4-6,12-13H,1-3H2,(H,19,21).
What are the key properties of 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 334.74 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155551616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).