5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C15H13FN4O2 — CID 135635002

IUPAC5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1)Nc1nonc1N2
InChIInChI=1S/C15H13FN4O2/c16-9-6-4-8(5-7-9)13-12-10(2-1-3-11(12)21)17-14-15(18-13)20-22-19-14/h4-7,13H,1-3H2,(H,17,19)(H,18,20)
InChIKeyDVLXETGQRNLSJZ-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.79
Rot. Bonds1

About 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135635002) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135635002
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1)Nc1nonc1N2
InChIInChI=1S/C15H13FN4O2/c16-9-6-4-8(5-7-9)13-12-10(2-1-3-11(12)21)17-14-15(18-13)20-22-19-14/h4-7,13H,1-3H2,(H,17,19)(H,18,20)
InChIKeyDVLXETGQRNLSJZ-UHFFFAOYSA-N
XLogP2.79
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135635002) is 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is O=C1CCCC2=C1C(c1ccc(F)cc1)Nc1nonc1N2.
What is the InChIKey of 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is DVLXETGQRNLSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c16-9-6-4-8(5-7-9)13-12-10(2-1-3-11(12)21)17-14-15(18-13)20-22-19-14/h4-7,13H,1-3H2,(H,17,19)(H,18,20).
What are the key properties of 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 300.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135635002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).