2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione

C21H23FN4O2 — CID 154579838

IUPAC2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
SMILESO=C1C2CN(Cc3ccncc3F)CCCN2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C21H23FN4O2/c22-18-11-23-8-7-17(18)13-24-9-4-10-26-19(14-24)21(28)25(15-20(26)27)12-16-5-2-1-3-6-16/h1-3,5-8,11,19H,4,9-10,12-15H2
InChIKeyDGYHEGYOUNQPLY-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.67
Rot. Bonds4

About 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione

2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione (PubChem CID 154579838) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione.

Molecular Properties

Compound Name2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
PubChem CID154579838
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
SMILESO=C1C2CN(Cc3ccncc3F)CCCN2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C21H23FN4O2/c22-18-11-23-8-7-17(18)13-24-9-4-10-26-19(14-24)21(28)25(15-20(26)27)12-16-5-2-1-3-6-16/h1-3,5-8,11,19H,4,9-10,12-15H2
InChIKeyDGYHEGYOUNQPLY-UHFFFAOYSA-N
XLogP1.67
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione with MolForge

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Related Compounds

8-[(4-phenylphenyl)methyl]-2-(pyridin-3-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 162525205
2-[(4-fluorophenyl)methyl]-9-(2-pyridin-4-ylacetyl)-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
CID 154579884
2-[(2-fluorophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929487
2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398183
2-[(4-phenylphenyl)methyl]-8-(quinolin-7-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398478
2-(naphthalen-2-ylmethyl)-8-(quinolin-3-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398287
2-(furan-2-ylmethyl)-8-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398402
(3R)-1-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperidin-4-one
CID 129348532
(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 905966
3-ethyl-1-[(3-fluoro-4-pyridinyl)methyl]imidazolidin-4-one
CID 126790271
2-(naphthalen-1-ylmethyl)-8-(naphthalen-2-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398177
1-benzyl-4-[(2-fluorophenyl)methyl]piperazin-2-one
CID 146080007

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The IUPAC name of 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione (CID 154579838) is 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione.
What is the SMILES notation for 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The canonical SMILES for 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione is O=C1C2CN(Cc3ccncc3F)CCCN2C(=O)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The InChIKey is DGYHEGYOUNQPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c22-18-11-23-8-7-17(18)13-24-9-4-10-26-19(14-24)21(28)25(15-20(26)27)12-16-5-2-1-3-6-16/h1-3,5-8,11,19H,4,9-10,12-15H2.
What are the key properties of 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione has a molecular weight of 382.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-[(3-fluoro-4-pyridinyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione is sourced from PubChem (CID 154579838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).