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

C27H25FN6O3S — CID 167142462

IUPACN-[(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
SMILESCc1cc(-c2cccs2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C27H25FN6O3S/c1-16-10-20(23-4-3-9-38-23)24(32(16)2)25(35)26(36)31-18-5-6-21-22(11-18)37-15-19-14-33(7-8-34(19)21)27-29-12-17(28)13-30-27/h3-6,9-13,19H,7-8,14-15H2,1-2H3,(H,31,36)/t19-/m0/s1
InChIKeyGTDZJTWWTABVMJ-IBGZPJMESA-N
MW532.60 g/mol
LogP3.90
Rot. Bonds5

About 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

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 (PubChem CID 167142462) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167142462
Molecular FormulaC27H25FN6O3S
Molecular Weight532.60 g/mol
Exact Mass532.17
IUPAC NameN-[(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
SMILESCc1cc(-c2cccs2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C27H25FN6O3S/c1-16-10-20(23-4-3-9-38-23)24(32(16)2)25(35)26(36)31-18-5-6-21-22(11-18)37-15-19-14-33(7-8-34(19)21)27-29-12-17(28)13-30-27/h3-6,9-13,19H,7-8,14-15H2,1-2H3,(H,31,36)/t19-/m0/s1
InChIKeyGTDZJTWWTABVMJ-IBGZPJMESA-N
XLogP3.90
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 155525999
CID 155525999
CID 155549001
CID 155549001
CID 58056195
CID 58056195
CID 58056278
CID 58056278
CID 71233803
CID 71233803
CID 71747029
CID 71747029
CID 71747189
CID 71747189
CID 155528623
CID 155528623
CID 155537417
CID 155537417
CID 155538999
CID 155538999
CID 155550965
CID 155550965
CID 155559582
CID 155559582

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cccs2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C.
What is the InChIKey of 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?
The InChIKey is GTDZJTWWTABVMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-16-10-20(23-4-3-9-38-23)24(32(16)2)25(35)26(36)31-18-5-6-21-22(11-18)37-15-19-14-33(7-8-34(19)21)27-29-12-17(28)13-30-27/h3-6,9-13,19H,7-8,14-15H2,1-2H3,(H,31,36)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 532.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167142462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).