N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide

C19H20BrN3O — CID 20940351

IUPACN-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
SMILESCc1cc(NC(=O)N2CC3CCCN3c3ccccc32)ccc1Br
InChIInChI=1S/C19H20BrN3O/c1-13-11-14(8-9-16(13)20)21-19(24)23-12-15-5-4-10-22(15)17-6-2-3-7-18(17)23/h2-3,6-9,11,15H,4-5,10,12H2,1H3,(H,21,24)
InChIKeyBTFQFKJSTOHQGY-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.78
Rot. Bonds1

About N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide

N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide (PubChem CID 20940351) has the molecular formula C19H20BrN3O and a molecular weight of 386.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
PubChem CID20940351
Molecular FormulaC19H20BrN3O
Molecular Weight386.29 g/mol
Exact Mass385.08
IUPAC NameN-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
SMILESCc1cc(NC(=O)N2CC3CCCN3c3ccccc32)ccc1Br
InChIInChI=1S/C19H20BrN3O/c1-13-11-14(8-9-16(13)20)21-19(24)23-12-15-5-4-10-22(15)17-6-2-3-7-18(17)23/h2-3,6-9,11,15H,4-5,10,12H2,1H3,(H,21,24)
InChIKeyBTFQFKJSTOHQGY-UHFFFAOYSA-N
XLogP4.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
CID 20940347
(2S)-N-(4-bromo-3-methylphenyl)-2-methylpiperidine-1-carboxamide
CID 51944453
N-(4-bromo-3-methylphenyl)-1-cyclobutylpyrrole-2-carboxamide
CID 114609165
(3R)-N-(4-bromo-3-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 8572465
N-(4-bromo-3-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20896018
N-(4-bromo-3-methylphenyl)-3-[(propanoylamino)methyl]piperidine-1-carboxamide
CID 71840480
(2R,6R)-N-(4-bromo-3-methylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 51944457
N-(3,4-dimethylphenyl)-2,3-dihydroindole-1-carboxamide
CID 6470011
N-(4-bromo-3-methylphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111112986
N-(4-bromo-3-methylphenyl)piperazine-1-carboxamide
CID 82094622
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
N-(4-bromo-3-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43922053

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide (CID 20940351) is N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide is Cc1cc(NC(=O)N2CC3CCCN3c3ccccc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide?
The InChIKey is BTFQFKJSTOHQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O/c1-13-11-14(8-9-16(13)20)21-19(24)23-12-15-5-4-10-22(15)17-6-2-3-7-18(17)23/h2-3,6-9,11,15H,4-5,10,12H2,1H3,(H,21,24).
What are the key properties of N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide?
N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide has a molecular weight of 386.29 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide is sourced from PubChem (CID 20940351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).