[(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

C24H21ClN6O2 — CID 57404629

IUPAC[(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
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)n1
InChIInChI=1S/C24H21ClN6O2/c1-14-3-5-17(22-26-8-2-9-27-22)21(28-14)23(32)30-10-7-15-12-31(19(15)13-30)24-29-18-11-16(25)4-6-20(18)33-24/h2-6,8-9,11,15,19H,7,10,12-13H2,1H3/t15-,19-/m0/s1
InChIKeyVRILDEZANSSDJY-KXBFYZLASA-N
MW460.93 g/mol
LogP3.99
Rot. Bonds3

About [(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

[(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 (PubChem CID 57404629) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(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
PubChem CID57404629
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name[(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
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)n1
InChIInChI=1S/C24H21ClN6O2/c1-14-3-5-17(22-26-8-2-9-27-22)21(28-14)23(32)30-10-7-15-12-31(19(15)13-30)24-29-18-11-16(25)4-6-20(18)33-24/h2-6,8-9,11,15,19H,7,10,12-13H2,1H3/t15-,19-/m0/s1
InChIKeyVRILDEZANSSDJY-KXBFYZLASA-N
XLogP3.99
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 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-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone
CID 57404796
[(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
[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 90121854
[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
[(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
[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-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone
CID 67116931
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129026112
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone
CID 77283325

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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(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) is [(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.
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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(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 is Cc1ccc(-c2ncccn2)c(C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)n1.
What is the InChIKey of [(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?
The InChIKey is VRILDEZANSSDJY-KXBFYZLASA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-14-3-5-17(22-26-8-2-9-27-22)21(28-14)23(32)30-10-7-15-12-31(19(15)13-30)24-29-18-11-16(25)4-6-20(18)33-24/h2-6,8-9,11,15,19H,7,10,12-13H2,1H3/t15-,19-/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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(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 has a molecular weight of 460.93 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 57404629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).