[8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H24FN7O — CID 77283318

About [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 77283318) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 77283318
• Molecular Formula: C22H24FN7O
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.20
• IUPAC Name: [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
• SMILES: CN(C)c1ccnc(N2CC3CCN(C(=O)c4cccc(F)c4-n4nccn4)CC32)c1
• InChI: InChI=1S/C22H24FN7O/c1-27(2)16-6-8-24-20(12-16)29-13-15-7-11-28(14-19(15)29)22(31)17-4-3-5-18(23)21(17)30-25-9-10-26-30/h3-6,8-10,12,15,19H,7,11,13-14H2,1-2H3
• InChIKey: SEGXJUXXZMKYLL-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 77283318) is [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is CN(C)c1ccnc(N2CC3CCN(C(=O)c4cccc(F)c4-n4nccn4)CC32)c1.

What is the InChIKey of [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is SEGXJUXXZMKYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-27(2)16-6-8-24-20(12-16)29-13-15-7-11-28(14-19(15)29)22(31)17-4-3-5-18(23)21(17)30-25-9-10-26-30/h3-6,8-10,12,15,19H,7,11,13-14H2,1-2H3.

What are the key properties of [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

[8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 421.48 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 77283318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).