N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

C23H31FN4O3 — CID 143300395

IUPACN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCCCC1(CCC)c2nc(C(=O)NCC3=CCC=C(F)C=C3)c(O)c(=O)n2CCN1C
InChIInChI=1S/C23H31FN4O3/c1-4-11-23(12-5-2)22-26-18(19(29)21(31)28(22)14-13-27(23)3)20(30)25-15-16-7-6-8-17(24)10-9-16/h7-10,29H,4-6,11-15H2,1-3H3,(H,25,30)
InChIKeyHVGNFPJUUWNIDI-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.16
Rot. Bonds7

About N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 143300395) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID143300395
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC NameN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCCCC1(CCC)c2nc(C(=O)NCC3=CCC=C(F)C=C3)c(O)c(=O)n2CCN1C
InChIInChI=1S/C23H31FN4O3/c1-4-11-23(12-5-2)22-26-18(19(29)21(31)28(22)14-13-27(23)3)20(30)25-15-16-7-6-8-17(24)10-9-16/h7-10,29H,4-6,11-15H2,1-3H3,(H,25,30)
InChIKeyHVGNFPJUUWNIDI-UHFFFAOYSA-N
XLogP3.16
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 143300395) is N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is CCCC1(CCC)c2nc(C(=O)NCC3=CCC=C(F)C=C3)c(O)c(=O)n2CCN1C.
What is the InChIKey of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is HVGNFPJUUWNIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-4-11-23(12-5-2)22-26-18(19(29)21(31)28(22)14-13-27(23)3)20(30)25-15-16-7-6-8-17(24)10-9-16/h7-10,29H,4-6,11-15H2,1-3H3,(H,25,30).
What are the key properties of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 430.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-4-oxo-9,9-dipropyl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 143300395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).