N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide

C23H26FN7O3 — CID 58641483

IUPACN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide
SMILESCN1CCn2c(nc(C(=O)NCc3ccc(F)cc3-n3cncn3)c(O)c2=O)C12CCCCC2
InChIInChI=1S/C23H26FN7O3/c1-29-9-10-30-21(34)19(32)18(28-22(30)23(29)7-3-2-4-8-23)20(33)26-12-15-5-6-16(24)11-17(15)31-14-25-13-27-31/h5-6,11,13-14,32H,2-4,7-10,12H2,1H3,(H,26,33)
InChIKeyUENSVLDSNNYUNR-UHFFFAOYSA-N
MW467.51 g/mol
LogP1.70
Rot. Bonds4

About N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide

N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide (PubChem CID 58641483) has the molecular formula C23H26FN7O3 and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide
PubChem CID58641483
Molecular FormulaC23H26FN7O3
Molecular Weight467.51 g/mol
Exact Mass467.21
IUPAC NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide
SMILESCN1CCn2c(nc(C(=O)NCc3ccc(F)cc3-n3cncn3)c(O)c2=O)C12CCCCC2
InChIInChI=1S/C23H26FN7O3/c1-29-9-10-30-21(34)19(32)18(28-22(30)23(29)7-3-2-4-8-23)20(33)26-12-15-5-6-16(24)11-17(15)31-14-25-13-27-31/h5-6,11,13-14,32H,2-4,7-10,12H2,1H3,(H,26,33)
InChIKeyUENSVLDSNNYUNR-UHFFFAOYSA-N
XLogP1.70
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide (CID 58641483) is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide is CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3-n3cncn3)c(O)c2=O)C12CCCCC2.
What is the InChIKey of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is UENSVLDSNNYUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3/c1-29-9-10-30-21(34)19(32)18(28-22(30)23(29)7-3-2-4-8-23)20(33)26-12-15-5-6-16(24)11-17(15)31-14-25-13-27-31/h5-6,11,13-14,32H,2-4,7-10,12H2,1H3,(H,26,33).
What are the key properties of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide?
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 467.51 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 58641483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).