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

C60H60F2N14O4 — CID 167655726

IUPACN-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-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)N(C)C[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)N(C)C[C@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/2C30H30FN7O2/c2*1-19-13-24(20-7-5-4-6-8-20)27(36(19)3)28(39)29(40)34-22-9-10-25-26(14-22)35(2)17-23-18-37(11-12-38(23)25)30-32-15-21(31)16-33-30/h2*4-10,13-16,23H,11-12,17-18H2,1-3H3,(H,34,40)/t2*23-/m10/s1
InChIKeyRFPBDTHKUKNDKK-MLIKNUSNSA-N
MW1079.23 g/mol
LogP7.79
Rot. Bonds10

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

N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 167655726) has the molecular formula C60H60F2N14O4 and a molecular weight of 1079.23 g/mol. Its IUPAC name is N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
PubChem CID167655726
Molecular FormulaC60H60F2N14O4
Molecular Weight1079.23 g/mol
Exact Mass1078.49
IUPAC NameN-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-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)N(C)C[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)N(C)C[C@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/2C30H30FN7O2/c2*1-19-13-24(20-7-5-4-6-8-20)27(36(19)3)28(39)29(40)34-22-9-10-25-26(14-22)35(2)17-23-18-37(11-12-38(23)25)30-32-15-21(31)16-33-30/h2*4-10,13-16,23H,11-12,17-18H2,1-3H3,(H,34,40)/t2*23-/m10/s1
InChIKeyRFPBDTHKUKNDKK-MLIKNUSNSA-N
XLogP7.79
TPSA173.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.23
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-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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Frequently Asked Questions

What is the IUPAC name of N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The IUPAC name of N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (CID 167655726) is N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-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-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-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)N(C)C[C@@H]2CN(c4ncc(F)cn4)CCN32)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)N(C)C[C@H]2CN(c4ncc(F)cn4)CCN32)n1C.
What is the InChIKey of N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The InChIKey is RFPBDTHKUKNDKK-MLIKNUSNSA-N. The full InChI is InChI=1S/2C30H30FN7O2/c2*1-19-13-24(20-7-5-4-6-8-20)27(36(19)3)28(39)29(40)34-22-9-10-25-26(14-22)35(2)17-23-18-37(11-12-38(23)25)30-32-15-21(31)16-33-30/h2*4-10,13-16,23H,11-12,17-18H2,1-3H3,(H,34,40)/t2*23-/m10/s1.
What are the key properties of N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 1079.23 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-6-methyl-2,4,4a,5-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)-6-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 167655726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).