[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C21H22FN7O — CID 52915687

IUPAC[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)[C@@H]3C2)n1
InChIInChI=1S/C21H22FN7O/c1-13-10-14(2)26-21(25-13)27-9-6-15-11-28(18(15)12-27)20(30)16-4-3-5-17(22)19(16)29-23-7-8-24-29/h3-5,7-8,10,15,18H,6,9,11-12H2,1-2H3/t15-,18-/m1/s1
InChIKeyKPLJXBDVXNWNGI-CRAIPNDOSA-N
MW407.45 g/mol
LogP2.16
Rot. Bonds3

About [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 52915687) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID52915687
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)[C@@H]3C2)n1
InChIInChI=1S/C21H22FN7O/c1-13-10-14(2)26-21(25-13)27-9-6-15-11-28(18(15)12-27)20(30)16-4-3-5-17(22)19(16)29-23-7-8-24-29/h3-5,7-8,10,15,18H,6,9,11-12H2,1-2H3/t15-,18-/m1/s1
InChIKeyKPLJXBDVXNWNGI-CRAIPNDOSA-N
XLogP2.16
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 52915687) is [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is Cc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)[C@@H]3C2)n1.
What is the InChIKey of [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KPLJXBDVXNWNGI-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-13-10-14(2)26-21(25-13)27-9-6-15-11-28(18(15)12-27)20(30)16-4-3-5-17(22)19(16)29-23-7-8-24-29/h3-5,7-8,10,15,18H,6,9,11-12H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 407.45 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 52915687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).