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

C16H19ClFN5O — CID 67983069

IUPAC[(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CNC3C2)c1F.Cl
InChIInChI=1S/C16H18FN5O.ClH/c1-10-2-3-13(22-19-5-6-20-22)14(15(10)17)16(23)21-7-4-11-8-18-12(11)9-21;/h2-3,5-6,11-12,18H,4,7-9H2,1H3;1H/t11-,12?;/m0./s1
InChIKeyBCHRQLSSQUMFAD-YLIVSKOQSA-N
MW351.81 g/mol
LogP1.57
Rot. Bonds2

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

[(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride (PubChem CID 67983069) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride
PubChem CID67983069
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name[(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CNC3C2)c1F.Cl
InChIInChI=1S/C16H18FN5O.ClH/c1-10-2-3-13(22-19-5-6-20-22)14(15(10)17)16(23)21-7-4-11-8-18-12(11)9-21;/h2-3,5-6,11-12,18H,4,7-9H2,1H3;1H/t11-,12?;/m0./s1
InChIKeyBCHRQLSSQUMFAD-YLIVSKOQSA-N
XLogP1.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 51.57
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-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
[(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
[(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
3,8-diazabicyclo[4.2.0]octan-3-yl-(3-methyl-1,2-oxazol-4-yl)methanone
CID 68602310
[(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
CID 67983922
[(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
CID 146291354
(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
[2-fluoro-6-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954311
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 52920287
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;4,6-dimethyl(213C,1,3-15N2)pyrimidine
CID 158602053

Frequently Asked Questions

What is the IUPAC name of [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride (CID 67983069) is [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride is Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CNC3C2)c1F.Cl.
What is the InChIKey of [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride?
The InChIKey is BCHRQLSSQUMFAD-YLIVSKOQSA-N. The full InChI is InChI=1S/C16H18FN5O.ClH/c1-10-2-3-13(22-19-5-6-20-22)14(15(10)17)16(23)21-7-4-11-8-18-12(11)9-21;/h2-3,5-6,11-12,18H,4,7-9H2,1H3;1H/t11-,12?;/m0./s1.
What are the key properties of [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride?
[(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride has a molecular weight of 351.81 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 67983069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).