[(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone

C25H22N4OS — CID 51346962

IUPAC[(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1
InChIInChI=1S/C25H22N4OS/c30-25(19-7-2-1-6-18(19)23-10-5-13-31-23)28-12-11-17-15-29(22(17)16-28)24-14-26-20-8-3-4-9-21(20)27-24/h1-10,13-14,17,22H,11-12,15-16H2/t17-,22-/m0/s1
InChIKeyFKBFJEQPIKTRPN-JTSKRJEESA-N
MW426.55 g/mol
LogP4.71
Rot. Bonds3

About [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone

[(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 51346962) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID51346962
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name[(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1
InChIInChI=1S/C25H22N4OS/c30-25(19-7-2-1-6-18(19)23-10-5-13-31-23)28-12-11-17-15-29(22(17)16-28)24-14-26-20-8-3-4-9-21(20)27-24/h1-10,13-14,17,22H,11-12,15-16H2/t17-,22-/m0/s1
InChIKeyFKBFJEQPIKTRPN-JTSKRJEESA-N
XLogP4.71
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone with MolForge

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Related Compounds

[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
CID 122691768
[(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
(2-fluoro-3-methyl-6-phenylphenyl)-[(1R)-8-(6-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67982399
(2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67982926
[2-[6-(furan-2-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
CID 90250956
(2-phenylphenyl)-(7-quinoxalin-2-yl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
CID 89487886
1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
CID 70759013
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 52920284
[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
CID 52915434
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 9489927
1,2,5-oxadiazepan-5-yl-(2-thiophen-2-ylphenyl)methanone
CID 134287069

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone (CID 51346962) is [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone is O=C(c1ccccc1-c1cccs1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1.
What is the InChIKey of [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is FKBFJEQPIKTRPN-JTSKRJEESA-N. The full InChI is InChI=1S/C25H22N4OS/c30-25(19-7-2-1-6-18(19)23-10-5-13-31-23)28-12-11-17-15-29(22(17)16-28)24-14-26-20-8-3-4-9-21(20)27-24/h1-10,13-14,17,22H,11-12,15-16H2/t17-,22-/m0/s1.
What are the key properties of [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
[(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 426.55 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 51346962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).