(3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one

C21H20ClN3O2 — CID 122164731

IUPAC(3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)N2
InChIInChI=1S/C21H20ClN3O2/c1-12-20(14(3)27-24-12)16-6-9-18-19(10-16)25(13(2)21(26)23-18)11-15-4-7-17(22)8-5-15/h4-10,13H,11H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyNNGSYKPKUIVPQM-CYBMUJFWSA-N
MW381.86 g/mol
LogP4.96
Rot. Bonds3

About (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one

(3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one (PubChem CID 122164731) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one
PubChem CID122164731
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)N2
InChIInChI=1S/C21H20ClN3O2/c1-12-20(14(3)27-24-12)16-6-9-18-19(10-16)25(13(2)21(26)23-18)11-15-4-7-17(22)8-5-15/h4-10,13H,11H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyNNGSYKPKUIVPQM-CYBMUJFWSA-N
XLogP4.96
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one (CID 122164731) is (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one is Cc1noc(C)c1-c1ccc2c(c1)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)N2.
What is the InChIKey of (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is NNGSYKPKUIVPQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-12-20(14(3)27-24-12)16-6-9-18-19(10-16)25(13(2)21(26)23-18)11-15-4-7-17(22)8-5-15/h4-10,13H,11H2,1-3H3,(H,23,26)/t13-/m1/s1.
What are the key properties of (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one?
(3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 381.86 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 122164731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).