(3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one

C22H23N3O2 — CID 7306464

IUPAC(3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
SMILESC=CCN1c2ccccc2N[C@H]2[C@H]1[C@H](C(C)=O)C(=O)N2c1ccc(C)cc1
InChIInChI=1S/C22H23N3O2/c1-4-13-24-18-8-6-5-7-17(18)23-21-20(24)19(15(3)26)22(27)25(21)16-11-9-14(2)10-12-16/h4-12,19-21,23H,1,13H2,2-3H3/t19-,20+,21+/m0/s1
InChIKeyVWGVBEZKZHABEQ-PWRODBHTSA-N
MW361.45 g/mol
LogP3.36
Rot. Bonds4

About (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one

(3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one (PubChem CID 7306464) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one.

Molecular Properties

Compound Name(3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
PubChem CID7306464
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
SMILESC=CCN1c2ccccc2N[C@H]2[C@H]1[C@H](C(C)=O)C(=O)N2c1ccc(C)cc1
InChIInChI=1S/C22H23N3O2/c1-4-13-24-18-8-6-5-7-17(18)23-21-20(24)19(15(3)26)22(27)25(21)16-11-9-14(2)10-12-16/h4-12,19-21,23H,1,13H2,2-3H3/t19-,20+,21+/m0/s1
InChIKeyVWGVBEZKZHABEQ-PWRODBHTSA-N
XLogP3.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 4919717
(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 11895330
(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 11895214
2-methyl-1,3-bis(prop-2-enyl)-2H-benzimidazole
CID 90703789
N-(2-methylphenyl)-2-[(2R)-3-oxo-1-prop-2-enyl-2,4-dihydroquinoxalin-2-yl]acetamide
CID 25393557
2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]-N-phenylacetamide
CID 1256745
(2S)-3-(4-methylphenyl)-2-[(E)-1-phenylprop-1-en-2-yl]-1,2-dihydroquinazolin-4-one
CID 2094031
3-(4-methylphenyl)-2-[(E)-1-phenylprop-1-en-2-yl]-1,2-dihydroquinazolin-4-one
CID 6106311
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
10-prop-2-enyl-5H-phenazine
CID 67375827
3-(2-hydroxy-3-oxo-2,4-dihydroquinoxalin-1-yl)propyl 4-methylbenzoate
CID 167019129
1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone
CID 15396802

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The IUPAC name of (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one (CID 7306464) is (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one.
What is the SMILES notation for (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The canonical SMILES for (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one is C=CCN1c2ccccc2N[C@H]2[C@H]1[C@H](C(C)=O)C(=O)N2c1ccc(C)cc1.
What is the InChIKey of (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The InChIKey is VWGVBEZKZHABEQ-PWRODBHTSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-13-24-18-8-6-5-7-17(18)23-21-20(24)19(15(3)26)22(27)25(21)16-11-9-14(2)10-12-16/h4-12,19-21,23H,1,13H2,2-3H3/t19-,20+,21+/m0/s1.
What are the key properties of (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
(3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one has a molecular weight of 361.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one is sourced from PubChem (CID 7306464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).