(3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one

C25H25N3O2 — CID 167433621

IUPAC(3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one
SMILESCOc1ccc(CCN2C(=O)[C@@H]3CN(c4ccccc4)CN3c3ccccc32)cc1
InChIInChI=1S/C25H25N3O2/c1-30-21-13-11-19(12-14-21)15-16-27-22-9-5-6-10-23(22)28-18-26(17-24(28)25(27)29)20-7-3-2-4-8-20/h2-14,24H,15-18H2,1H3/t24-/m0/s1
InChIKeySVYYBZWYHBDVIK-DEOSSOPVSA-N
MW399.49 g/mol
LogP3.94
Rot. Bonds5

About (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one

(3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one (PubChem CID 167433621) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one.

Molecular Properties

Compound Name(3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one
PubChem CID167433621
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one
SMILESCOc1ccc(CCN2C(=O)[C@@H]3CN(c4ccccc4)CN3c3ccccc32)cc1
InChIInChI=1S/C25H25N3O2/c1-30-21-13-11-19(12-14-21)15-16-27-22-9-5-6-10-23(22)28-18-26(17-24(28)25(27)29)20-7-3-2-4-8-20/h2-14,24H,15-18H2,1H3/t24-/m0/s1
InChIKeySVYYBZWYHBDVIK-DEOSSOPVSA-N
XLogP3.94
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one?
The IUPAC name of (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one (CID 167433621) is (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one.
What is the SMILES notation for (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one?
The canonical SMILES for (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one is COc1ccc(CCN2C(=O)[C@@H]3CN(c4ccccc4)CN3c3ccccc32)cc1.
What is the InChIKey of (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one?
The InChIKey is SVYYBZWYHBDVIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-30-21-13-11-19(12-14-21)15-16-27-22-9-5-6-10-23(22)28-18-26(17-24(28)25(27)29)20-7-3-2-4-8-20/h2-14,24H,15-18H2,1H3/t24-/m0/s1.
What are the key properties of (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one?
(3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one has a molecular weight of 399.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one is sourced from PubChem (CID 167433621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).