[8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H18ClFN6O2 — CID 77283300

About [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 77283300) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 77283300
• Molecular Formula: C22H18ClFN6O2
• Molecular Weight: 452.88 g/mol
• Exact Mass: 452.12
• IUPAC Name: [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
• SMILES: O=C(c1cccc(F)c1-n1nccn1)N1CCC2CN(c3nc4cc(Cl)ccc4o3)C2C1
• InChI: InChI=1S/C22H18ClFN6O2/c23-14-4-5-19-17(10-14)27-22(32-19)29-11-13-6-9-28(12-18(13)29)21(31)15-2-1-3-16(24)20(15)30-25-7-8-26-30/h1-5,7-8,10,13,18H,6,9,11-12H2
• InChIKey: KQVOXYJJSWYBFV-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.88
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 77283300) is [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1CCC2CN(c3nc4cc(Cl)ccc4o3)C2C1.

What is the InChIKey of [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is KQVOXYJJSWYBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-14-4-5-19-17(10-14)27-22(32-19)29-11-13-6-9-28(12-18(13)29)21(31)15-2-1-3-16(24)20(15)30-25-7-8-26-30/h1-5,7-8,10,13,18H,6,9,11-12H2.

What are the key properties of [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

[8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 452.88 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 77283300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).