(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one

C20H21N3O2 — CID 11895330

IUPAC(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
SMILESCCN1c2ccccc2N[C@H]2[C@@H]1[C@H](C(C)=O)C(=O)N2c1ccccc1
InChIInChI=1S/C20H21N3O2/c1-3-22-16-12-8-7-11-15(16)21-19-18(22)17(13(2)24)20(25)23(19)14-9-5-4-6-10-14/h4-12,17-19,21H,3H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyCZSBSEYAXYCKAK-GBESFXJTSA-N
MW335.41 g/mol
LogP2.89
Rot. Bonds3

About (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one

(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one (PubChem CID 11895330) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one.

Molecular Properties

Compound Name(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
PubChem CID11895330
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
SMILESCCN1c2ccccc2N[C@H]2[C@@H]1[C@H](C(C)=O)C(=O)N2c1ccccc1
InChIInChI=1S/C20H21N3O2/c1-3-22-16-12-8-7-11-15(16)21-19-18(22)17(13(2)24)20(25)23(19)14-9-5-4-6-10-14/h4-12,17-19,21H,3H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyCZSBSEYAXYCKAK-GBESFXJTSA-N
XLogP2.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 11895214
(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
3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 4919717
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
(4aS,5R,7aR)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one
CID 40607511
(4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one
CID 98426080
2-(4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 22064901
acetic acid;1-(benzenesulfonyl)-3-ethyl-3,4-dihydroquinoxalin-2-one
CID 70373370
4-ethyl-3-(2-methylbutan-2-yl)-1,3-dihydroquinoxalin-2-one
CID 71048281
3-phenyl-1-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 82157135
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid
CID 70186230
1-(2-methylprop-2-enyl)-3-phenyl-3,4-dihydroquinoxalin-2-one
CID 82157142

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The IUPAC name of (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one (CID 11895330) is (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one.
What is the SMILES notation for (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The canonical SMILES for (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one is CCN1c2ccccc2N[C@H]2[C@@H]1[C@H](C(C)=O)C(=O)N2c1ccccc1.
What is the InChIKey of (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The InChIKey is CZSBSEYAXYCKAK-GBESFXJTSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-22-16-12-8-7-11-15(16)21-19-18(22)17(13(2)24)20(25)23(19)14-9-5-4-6-10-14/h4-12,17-19,21H,3H2,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one has a molecular weight of 335.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one is sourced from PubChem (CID 11895330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).