[(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

C21H22FN7O — CID 73356708

IUPAC[(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)[C@H]3C2)n1
InChIInChI=1S/C21H22FN7O/c1-13-9-14(2)26-21(25-13)27-8-5-15-11-28(19(15)12-27)20(30)17-10-16(22)3-4-18(17)29-23-6-7-24-29/h3-4,6-7,9-10,15,19H,5,8,11-12H2,1-2H3/t15-,19+/m1/s1
InChIKeyFLWWBLDVCVQTRI-BEFAXECRSA-N
MW407.45 g/mol
LogP2.16
Rot. Bonds3

About [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

[(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 73356708) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID73356708
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name[(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)[C@H]3C2)n1
InChIInChI=1S/C21H22FN7O/c1-13-9-14(2)26-21(25-13)27-8-5-15-11-28(19(15)12-27)20(30)17-10-16(22)3-4-18(17)29-23-6-7-24-29/h3-4,6-7,9-10,15,19H,5,8,11-12H2,1-2H3/t15-,19+/m1/s1
InChIKeyFLWWBLDVCVQTRI-BEFAXECRSA-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 [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

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[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965286
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}5,6,7,8-tetrahydroquinazoline
CID 24965643
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
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(4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 46883808
(3-(7-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49797987
[9-(7-Fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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((1R,5R)-2-(7-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49798028
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CID 122191744

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 73356708) is [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is Cc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)[C@H]3C2)n1.
What is the InChIKey of [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is FLWWBLDVCVQTRI-BEFAXECRSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-13-9-14(2)26-21(25-13)27-8-5-15-11-28(19(15)12-27)20(30)17-10-16(22)3-4-18(17)29-23-6-7-24-29/h3-4,6-7,9-10,15,19H,5,8,11-12H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-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 [(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 73356708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).