(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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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 65446883
(5R)-5-benzyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 11674231
tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid
CID 69234125
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558845
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78202864
(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916057
(3E)-3-[(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-phenylethyl)pyrrol-2-one
CID 155815383
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
1-benzoyl-5-[2-(4-methoxyphenoxy)ethyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243669
(4aR,5R)-N-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730430
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 78149648

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).