2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid

About 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid

2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid (PubChem CID 163899715) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid
PubChem CID	163899715
Molecular Formula	C27H25FN4O4S
Molecular Weight	520.59 g/mol
Exact Mass	520.16
IUPAC Name	2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid
SMILES	[C-]#[N+]c1ccc(F)c(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1
InChI	InChI=1S/C27H25FN4O4S/c1-18-4-3-5-22(12-18)37(35,36)32-16-21-15-30(17-27(33)34)10-11-31(21)25-9-6-19(13-26(25)32)23-14-20(29-2)7-8-24(23)28/h3-9,12-14,21H,10-11,15-17H2,1H3,(H,33,34)/t21-/m0/s1
InChIKey	QITFQYJJAOQUGW-NRFANRHFSA-N
XLogP	4.14
TPSA	85.52 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid?

The IUPAC name of 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid (CID 163899715) is 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid.

What is the SMILES notation for 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid?

The canonical SMILES for 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid is [C-]#[N+]c1ccc(F)c(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1.

What is the InChIKey of 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid?

The InChIKey is QITFQYJJAOQUGW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-18-4-3-5-22(12-18)37(35,36)32-16-21-15-30(17-27(33)34)10-11-31(21)25-9-6-19(13-26(25)32)23-14-20(29-2)7-8-24(23)28/h3-9,12-14,21H,10-11,15-17H2,1H3,(H,33,34)/t21-/m0/s1.

What are the key properties of 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid?

2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid has a molecular weight of 520.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aS)-8-(2-fluoro-5-isocyanophenyl)-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid is sourced from PubChem (CID 163899715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).