(4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one

C27H25N3O3S — CID 71269001

IUPAC(4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one
SMILESCN1Cc2ccccc2CN(S(=O)(=O)c2cccc3cccnc23)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C27H25N3O3S/c1-29-18-22-11-5-6-12-23(22)19-30(24(27(29)31)17-20-9-3-2-4-10-20)34(32,33)25-15-7-13-21-14-8-16-28-26(21)25/h2-16,24H,17-19H2,1H3/t24-/m1/s1
InChIKeyZOXOZAUDOYWPQS-XMMPIXPASA-N
MW471.58 g/mol
LogP4.01
Rot. Bonds4

About (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one

(4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one (PubChem CID 71269001) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one.

Molecular Properties

Compound Name(4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one
PubChem CID71269001
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name(4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one
SMILESCN1Cc2ccccc2CN(S(=O)(=O)c2cccc3cccnc23)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C27H25N3O3S/c1-29-18-22-11-5-6-12-23(22)19-30(24(27(29)31)17-20-9-3-2-4-10-20)34(32,33)25-15-7-13-21-14-8-16-28-26(21)25/h2-16,24H,17-19H2,1H3/t24-/m1/s1
InChIKeyZOXOZAUDOYWPQS-XMMPIXPASA-N
XLogP4.01
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one with MolForge

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Related Compounds

Cyclohexyl{4-[(Isoquinolin-5-Yl)sulfonyl]piperazin-1-Yl}methanone
CID 71589139
2-(4-Fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
CID 138105930
2-Cyclohexyl-1-[4-(5-isoquinolylsulfonyl)piperazin-1-yl]ethanone
CID 138753214
(S)-N-(2,5-dimethylphenyl)-1-(quinolin-8-ylsulfonyl)pyrrolidine-2-carboxamide
CID 49842897
[4-(2-Fluorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5308986
4-Phenyl-1-(8-quinolylsulfonyl)piperazine
CID 1356333
N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5309973
N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzamide
CID 9889729
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(7-sulfamoyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-methylpropanamide
CID 44336192
N-((R)-6-((tert-butylamino)methyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-2-((S)-1-(quinolin-8-ylsulfonyl)piperidin-2-yl)acetamide
CID 44410250
N-methyl-N-(1-methylpiperidin-4-yl)-1-(3-methylquinolin-8-yl)sulfonyl-2,3-dihydroindole-3-carboxamide
CID 46891007
N-(2-methylcyclohexyl)-2-[methyl(8-quinolylsulfonyl)amino]acetamide
CID 6622896

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one?
The IUPAC name of (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one (CID 71269001) is (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one.
What is the SMILES notation for (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one?
The canonical SMILES for (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one is CN1Cc2ccccc2CN(S(=O)(=O)c2cccc3cccnc23)[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one?
The InChIKey is ZOXOZAUDOYWPQS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-29-18-22-11-5-6-12-23(22)19-30(24(27(29)31)17-20-9-3-2-4-10-20)34(32,33)25-15-7-13-21-14-8-16-28-26(21)25/h2-16,24H,17-19H2,1H3/t24-/m1/s1.
What are the key properties of (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one?
(4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one has a molecular weight of 471.58 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one is sourced from PubChem (CID 71269001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).