[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride

C16H20ClN5O — CID 67982219

IUPAC[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN[C@H]3C2)c1.Cl
InChIInChI=1S/C16H19N5O.ClH/c1-11-2-3-15(21-18-5-6-19-21)13(8-11)16(22)20-7-4-12-9-17-14(12)10-20;/h2-3,5-6,8,12,14,17H,4,7,9-10H2,1H3;1H/t12-,14-;/m0./s1
InChIKeyUKMNQXGKPRDFFN-KYSPHBLOSA-N
MW333.82 g/mol
LogP1.43
Rot. Bonds2

About [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride

[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride (PubChem CID 67982219) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
PubChem CID67982219
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN[C@H]3C2)c1.Cl
InChIInChI=1S/C16H19N5O.ClH/c1-11-2-3-15(21-18-5-6-19-21)13(8-11)16(22)20-7-4-12-9-17-14(12)10-20;/h2-3,5-6,8,12,14,17H,4,7,9-10H2,1H3;1H/t12-,14-;/m0./s1
InChIKeyUKMNQXGKPRDFFN-KYSPHBLOSA-N
XLogP1.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 67982851
3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 67983150
[(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67983069
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121417327
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
[(1R,6S)-8-(1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57405475
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555
3,8-diazabicyclo[4.2.0]octan-3-yl-(3-methyl-1,2-oxazol-4-yl)methanone
CID 68602310
[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
CID 134279196
[(1S,6S)-8-[4-methyl-5-(3-methylphenyl)-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67983049

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride (CID 67982219) is [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride is Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN[C@H]3C2)c1.Cl.
What is the InChIKey of [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride?
The InChIKey is UKMNQXGKPRDFFN-KYSPHBLOSA-N. The full InChI is InChI=1S/C16H19N5O.ClH/c1-11-2-3-15(21-18-5-6-19-21)13(8-11)16(22)20-7-4-12-9-17-14(12)10-20;/h2-3,5-6,8,12,14,17H,4,7,9-10H2,1H3;1H/t12-,14-;/m0./s1.
What are the key properties of [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride?
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 67982219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).