[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone

C25H22ClN5O2 — CID 57404976

IUPAC[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone
SMILESCc1ccc(-c2nccnc2C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)cc1
InChIInChI=1S/C25H22ClN5O2/c1-15-2-4-16(5-3-15)22-23(28-10-9-27-22)24(32)30-11-8-17-13-31(20(17)14-30)25-29-19-12-18(26)6-7-21(19)33-25/h2-7,9-10,12,17,20H,8,11,13-14H2,1H3/t17-,20-/m0/s1
InChIKeySYKRWUCNHYTJEC-PXNSSMCTSA-N
MW459.94 g/mol
LogP4.60
Rot. Bonds3

About [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone

[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone (PubChem CID 57404976) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone
PubChem CID57404976
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone
SMILESCc1ccc(-c2nccnc2C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)cc1
InChIInChI=1S/C25H22ClN5O2/c1-15-2-4-16(5-3-15)22-23(28-10-9-27-22)24(32)30-11-8-17-13-31(20(17)14-30)25-29-19-12-18(26)6-7-21(19)33-25/h2-7,9-10,12,17,20H,8,11,13-14H2,1H3/t17-,20-/m0/s1
InChIKeySYKRWUCNHYTJEC-PXNSSMCTSA-N
XLogP4.60
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone with MolForge

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Related Compounds

[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 57404629
[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone
CID 57404796
[8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 77283300
[(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
CID 57405144
[5-(3-chlorophenyl)-1,3-oxazol-4-yl]-[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67117017
[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
CID 57405478
[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone
CID 57405986
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 175674559
[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 50850755
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 55866368

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone?
The IUPAC name of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone (CID 57404976) is [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone.
What is the SMILES notation for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone?
The canonical SMILES for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone is Cc1ccc(-c2nccnc2C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)cc1.
What is the InChIKey of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone?
The InChIKey is SYKRWUCNHYTJEC-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-15-2-4-16(5-3-15)22-23(28-10-9-27-22)24(32)30-11-8-17-13-31(20(17)14-30)25-29-19-12-18(26)6-7-21(19)33-25/h2-7,9-10,12,17,20H,8,11,13-14H2,1H3/t17-,20-/m0/s1.
What are the key properties of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone?
[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone has a molecular weight of 459.94 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-(4-methylphenyl)pyrazin-2-yl]methanone is sourced from PubChem (CID 57404976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).