(3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one

C27H25N3O2 — CID 122164735

IUPAC(3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)N2
InChIInChI=1S/C27H25N3O2/c1-18-26(19(2)32-29-18)22-13-14-23-24(16-22)30(17-21-11-7-4-8-12-21)25(27(31)28-23)15-20-9-5-3-6-10-20/h3-14,16,25H,15,17H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeySNGSASXGXVETSB-RUZDIDTESA-N
MW423.52 g/mol
LogP5.53
Rot. Bonds5

About (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one

(3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one (PubChem CID 122164735) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one
PubChem CID122164735
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name(3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)N2
InChIInChI=1S/C27H25N3O2/c1-18-26(19(2)32-29-18)22-13-14-23-24(16-22)30(17-21-11-7-4-8-12-21)25(27(31)28-23)15-20-9-5-3-6-10-20/h3-14,16,25H,15,17H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeySNGSASXGXVETSB-RUZDIDTESA-N
XLogP5.53
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(R)-4-benzyl-6-(3,5-dimethylisoxazol-4-yl)-3-ethyl-3,4-dihydroquinoxalin-2(1H)-one (5i)
CID 122164734
N-(3-(2-(1-benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-6-yl)benzamide
CID 3073076
(R)-6-(3,5-dimethylisoxazol-4-yl)-4-(4-methoxybenzyl)-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one (8)
CID 122164732
4-(4-Chlorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-3,4-dihydroquinoxalin-2(1H)-one (5k)
CID 122164736
4(R)-4-cyclopentyl-6-(3,5-dimethylisoxazol-4-yl)-3-methyl-3,4-dihydroquinoxalin 2(1H)-one (5
CID 123131593
(R)-N-(1-cyanoethyl)-3-(5-(4-(4-methylpiperazin-1-yl)phenyl)isoxazol-3-yl)benzamide
CID 53317614
N-(cyanomethyl)-3-(5-(4-(4-methylpiperazin-1-yl)phenyl)isoxazol-3-yl)benzamide
CID 53326758
(3R)-4-cyclopentyl-1,3-dimethyl-6-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3H-quinoxalin-2-one
CID 146322225
1(R)-4-benzyl-6-(3,5-dimethylisoxazol-4-yl)-3-methyl-3,4-dihydroquinoxalin-2(1H)-one (5a)
CID 122164729
2(R)-6-(3,5-dimethylisoxazol-4-yl)-4-(4-methoxybenzyl)-3-methyl-3,4-dihydroquinoxalin-2(1H)-one (5b)
CID 122164730
4(R)-4-cyclopentyl-6-(3,5-dimethylisoxazol-4-yl)-3-methyl-3,4-dihydroquinoxalin-2(1H)-one (5d)
CID 122164731
8(R)-4-benzyl-6-(3,5-dimethylisoxazol-4-yl)-3-(hydroxymethyl)-3,4-dihydroquinoxalin-2(1H)-one (5h)
CID 122164733

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one (CID 122164735) is (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one is Cc1noc(C)c1-c1ccc2c(c1)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)N2.
What is the InChIKey of (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is SNGSASXGXVETSB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25N3O2/c1-18-26(19(2)32-29-18)22-13-14-23-24(16-22)30(17-21-11-7-4-8-12-21)25(27(31)28-23)15-20-9-5-3-6-10-20/h3-14,16,25H,15,17H2,1-2H3,(H,28,31)/t25-/m1/s1.
What are the key properties of (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one?
(3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 423.52 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4-dibenzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 122164735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).