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

C31H29FN6O3 — CID 167142878

IUPACN-[(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
SMILESO=C(Nc1ccc2c(c1)OC[C@H]1CN(c3ncc(F)cn3)CCN21)C(=O)c1c(-c2ccccc2)cc2n1CCCC2
InChIInChI=1S/C31H29FN6O3/c32-21-16-33-31(34-17-21)36-12-13-37-24(18-36)19-41-27-14-22(9-10-26(27)37)35-30(40)29(39)28-25(20-6-2-1-3-7-20)15-23-8-4-5-11-38(23)28/h1-3,6-7,9-10,14-17,24H,4-5,8,11-13,18-19H2,(H,35,40)/t24-/m1/s1
InChIKeyNCENLLPAARDMOV-XMMPIXPASA-N
MW552.61 g/mol
LogP4.33
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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide

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 (PubChem CID 167142878) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide.

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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide
PubChem CID167142878
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC NameN-[(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
SMILESO=C(Nc1ccc2c(c1)OC[C@H]1CN(c3ncc(F)cn3)CCN21)C(=O)c1c(-c2ccccc2)cc2n1CCCC2
InChIInChI=1S/C31H29FN6O3/c32-21-16-33-31(34-17-21)36-12-13-37-24(18-36)19-41-27-14-22(9-10-26(27)37)35-30(40)29(39)28-25(20-6-2-1-3-7-20)15-23-8-4-5-11-38(23)28/h1-3,6-7,9-10,14-17,24H,4-5,8,11-13,18-19H2,(H,35,40)/t24-/m1/s1
InChIKeyNCENLLPAARDMOV-XMMPIXPASA-N
XLogP4.33
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.33
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-[(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-[(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-[3-(4-fluorophenyl)-1,5-dimethylpyrrol-2-yl]-2-oxoacetamide
CID 167142425
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
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-(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
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-[(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-[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-[(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
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

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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide?
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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide (CID 167142878) is 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.
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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide?
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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide is O=C(Nc1ccc2c(c1)OC[C@H]1CN(c3ncc(F)cn3)CCN21)C(=O)c1c(-c2ccccc2)cc2n1CCCC2.
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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide?
The InChIKey is NCENLLPAARDMOV-XMMPIXPASA-N. The full InChI is InChI=1S/C31H29FN6O3/c32-21-16-33-31(34-17-21)36-12-13-37-24(18-36)19-41-27-14-22(9-10-26(27)37)35-30(40)29(39)28-25(20-6-2-1-3-7-20)15-23-8-4-5-11-38(23)28/h1-3,6-7,9-10,14-17,24H,4-5,8,11-13,18-19H2,(H,35,40)/t24-/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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide?
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 has a molecular weight of 552.61 g/mol, XLogP of 4.33, 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-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide is sourced from PubChem (CID 167142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).