[(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C27H26FN5O2 — CID 57405648

IUPAC[(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)c(-c5cccc(F)c5)o4)[C@H]3C2)c1
InChIInChI=1S/C27H26FN5O2/c1-17-7-8-23(33-11-4-10-29-33)22(13-17)26(34)31-12-9-20-15-32(24(20)16-31)27-30-18(2)25(35-27)19-5-3-6-21(28)14-19/h3-8,10-11,13-14,20,24H,9,12,15-16H2,1-2H3/t20-,24-/m0/s1
InChIKeyYHKUUHTYKJQHHG-RDPSFJRHSA-N
MW471.54 g/mol
LogP4.63
Rot. Bonds4

About [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 57405648) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID57405648
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name[(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)c(-c5cccc(F)c5)o4)[C@H]3C2)c1
InChIInChI=1S/C27H26FN5O2/c1-17-7-8-23(33-11-4-10-29-33)22(13-17)26(34)31-12-9-20-15-32(24(20)16-31)27-30-18(2)25(35-27)19-5-3-6-21(28)14-19/h3-8,10-11,13-14,20,24H,9,12,15-16H2,1-2H3/t20-,24-/m0/s1
InChIKeyYHKUUHTYKJQHHG-RDPSFJRHSA-N
XLogP4.63
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone with MolForge

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Related Compounds

N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
CID 25204740
2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}1,3-benzoxazole
CID 46868791
[(3aR,6aS)-2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137638805
N-[1-[2-[(4-fluoro-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162497
N-[1-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162628
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396148
2-[4-[4-[5-(3-fluorophenyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049592
2-[4-[4-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049668
2-[5-methyl-4-[4-[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049677
2-[4-[4-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049852
((2S,3R)-2-(((5-Fluorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 117728163
((2S,3R)-2-(((5-Fluorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(4-methyl-2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 117728313

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 57405648) is [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)c(-c5cccc(F)c5)o4)[C@H]3C2)c1.
What is the InChIKey of [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is YHKUUHTYKJQHHG-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-17-7-8-23(33-11-4-10-29-33)22(13-17)26(34)31-12-9-20-15-32(24(20)16-31)27-30-18(2)25(35-27)19-5-3-6-21(28)14-19/h3-8,10-11,13-14,20,24H,9,12,15-16H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 471.54 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 57405648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).