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

C29H26F2N6O3 — CID 167142425

IUPACN-[(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
SMILESCc1cc(-c2ccc(F)cc2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C29H26F2N6O3/c1-17-11-23(18-3-5-19(30)6-4-18)26(35(17)2)27(38)28(39)34-21-7-8-24-25(12-21)40-16-22-15-36(9-10-37(22)24)29-32-13-20(31)14-33-29/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,34,39)/t22-/m1/s1
InChIKeyOBWCJSXTHKWPLB-JOCHJYFZSA-N
MW544.56 g/mol
LogP3.98
Rot. Bonds5

About 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

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 (PubChem CID 167142425) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167142425
Molecular FormulaC29H26F2N6O3
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC NameN-[(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
SMILESCc1cc(-c2ccc(F)cc2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C29H26F2N6O3/c1-17-11-23(18-3-5-19(30)6-4-18)26(35(17)2)27(38)28(39)34-21-7-8-24-25(12-21)40-16-22-15-36(9-10-37(22)24)29-32-13-20(31)14-33-29/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,34,39)/t22-/m1/s1
InChIKeyOBWCJSXTHKWPLB-JOCHJYFZSA-N
XLogP3.98
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-(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-[(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-(1-methyl-1,2,4-triazol-3-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 167142391
N-[(4aS)-3-(6-fluoropyridazin-3-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 167142903
N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide
CID 167142878
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc(F)cc2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@H]2CN(c4ncc(F)cn4)CCN32)n1C.
What is the InChIKey of 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?
The InChIKey is OBWCJSXTHKWPLB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c1-17-11-23(18-3-5-19(30)6-4-18)26(35(17)2)27(38)28(39)34-21-7-8-24-25(12-21)40-16-22-15-36(9-10-37(22)24)29-32-13-20(31)14-33-29/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,34,39)/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 544.56 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167142425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).