7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

C27H27FN4O5 — CID 54685082

IUPAC7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCCCN(Cc4ccccc4)C3=O)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C27H27FN4O5/c28-20-11-9-19(10-12-20)17-30-14-15-31-22(25(30)35)23(33)26(36)32(27(31)37)21-8-4-5-13-29(24(21)34)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,21,33H,4-5,8,13-17H2
InChIKeyMRZMRJJBELCYKI-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.26
Rot. Bonds5

About 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54685082) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54685082
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCCCN(Cc4ccccc4)C3=O)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C27H27FN4O5/c28-20-11-9-19(10-12-20)17-30-14-15-31-22(25(30)35)23(33)26(36)32(27(31)37)21-8-4-5-13-29(24(21)34)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,21,33H,4-5,8,13-17H2
InChIKeyMRZMRJJBELCYKI-UHFFFAOYSA-N
XLogP2.26
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54685082) is 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is O=C1c2c(O)c(=O)n(C3CCCCN(Cc4ccccc4)C3=O)c(=O)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is MRZMRJJBELCYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5/c28-20-11-9-19(10-12-20)17-30-14-15-31-22(25(30)35)23(33)26(36)32(27(31)37)21-8-4-5-13-29(24(21)34)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,21,33H,4-5,8,13-17H2.
What are the key properties of 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 506.53 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzyl-2-oxoazepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54685082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).