N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide

C29H26FN7O3 — CID 167142402

IUPACN-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
SMILESCc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)NC(=O)[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C29H26FN7O3/c1-17-12-21(18-6-4-3-5-7-18)25(35(17)2)26(38)28(40)33-20-8-9-23-22(13-20)34-27(39)24-16-36(10-11-37(23)24)29-31-14-19(30)15-32-29/h3-9,12-15,24H,10-11,16H2,1-2H3,(H,33,40)(H,34,39)/t24-/m0/s1
InChIKeyUCXKGIVDPNAZEG-DEOSSOPVSA-N
MW539.57 g/mol
LogP3.40
Rot. Bonds5

About N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide

N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 167142402) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
PubChem CID167142402
Molecular FormulaC29H26FN7O3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC NameN-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
SMILESCc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)NC(=O)[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C29H26FN7O3/c1-17-12-21(18-6-4-3-5-7-18)25(35(17)2)26(38)28(40)33-20-8-9-23-22(13-20)34-27(39)24-16-36(10-11-37(23)24)29-31-14-19(30)15-32-29/h3-9,12-15,24H,10-11,16H2,1-2H3,(H,33,40)(H,34,39)/t24-/m0/s1
InChIKeyUCXKGIVDPNAZEG-DEOSSOPVSA-N
XLogP3.40
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide with MolForge

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Related Compounds

N-[(10aR)-2-(5-fluoropyrimidin-2-yl)-10-hydroxy-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142823
N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142794
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142824
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142912
2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide
CID 167142435
2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide
CID 91885568
N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-[3-(4-fluorophenyl)-1,5-dimethylpyrrol-2-yl]-2-oxoacetamide
CID 167142425
N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142438
N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-[1-methyl-3-phenyl-5-(trifluoromethyl)pyrrol-2-yl]-2-oxoacetamide
CID 167142874
N-[(4aR)-3-[5-(cyclopropylamino)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142380
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-thiophen-2-ylpyrrol-2-yl)-2-oxoacetamide
CID 167142462
2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide
CID 175267761

Frequently Asked Questions

What is the IUPAC name of N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The IUPAC name of N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (CID 167142402) is N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)NC(=O)[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C.
What is the InChIKey of N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The InChIKey is UCXKGIVDPNAZEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-17-12-21(18-6-4-3-5-7-18)25(35(17)2)26(38)28(40)33-20-8-9-23-22(13-20)34-27(39)24-16-36(10-11-37(23)24)29-31-14-19(30)15-32-29/h3-9,12-15,24H,10-11,16H2,1-2H3,(H,33,40)(H,34,39)/t24-/m0/s1.
What are the key properties of N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 539.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 167142402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).