7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

C14H19N3O — CID 45268640

IUPAC7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESCN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C14H19N3O/c1-16(2)9-10-5-6-12-11(8-10)15-14(18)13-4-3-7-17(12)13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyGACYULOPBWQXQH-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.67
Rot. Bonds2

About 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 45268640) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID45268640
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESCN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C14H19N3O/c1-16(2)9-10-5-6-12-11(8-10)15-14(18)13-4-3-7-17(12)13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyGACYULOPBWQXQH-UHFFFAOYSA-N
XLogP1.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (CID 45268640) is 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is CN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21.
What is the InChIKey of 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is GACYULOPBWQXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16(2)9-10-5-6-12-11(8-10)15-14(18)13-4-3-7-17(12)13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,15,18).
What are the key properties of 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 245.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 45268640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).