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

C22H23FN4O3 — CID 154579884

IUPAC2-[(4-fluorophenyl)methyl]-9-(2-pyridin-4-ylacetyl)-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
SMILESO=C(Cc1ccncc1)N1CCCN2C(=O)CN(Cc3ccc(F)cc3)C(=O)C2C1
InChIInChI=1S/C22H23FN4O3/c23-18-4-2-17(3-5-18)13-26-15-21(29)27-11-1-10-25(14-19(27)22(26)30)20(28)12-16-6-8-24-9-7-16/h2-9,19H,1,10-15H2
InChIKeyMSHAWUOUDBFNEQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.24
Rot. Bonds4

About 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

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 (PubChem CID 154579884) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-(2-pyridin-4-ylacetyl)-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
PubChem CID154579884
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-[(4-fluorophenyl)methyl]-9-(2-pyridin-4-ylacetyl)-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
SMILESO=C(Cc1ccncc1)N1CCCN2C(=O)CN(Cc3ccc(F)cc3)C(=O)C2C1
InChIInChI=1S/C22H23FN4O3/c23-18-4-2-17(3-5-18)13-26-15-21(29)27-11-1-10-25(14-19(27)22(26)30)20(28)12-16-6-8-24-9-7-16/h2-9,19H,1,10-15H2
InChIKeyMSHAWUOUDBFNEQ-UHFFFAOYSA-N
XLogP1.24
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
CID 154579871
1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[(3S)-3-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95809788
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
1-[(3R)-3-[3-(4-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95819071
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-(3-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 61297761
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95709171
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79938253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccncc1)N1CCCN2C(=O)CN(Cc3ccc(F)cc3)C(=O)C2C1.
What is the InChIKey of 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?
The InChIKey is MSHAWUOUDBFNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c23-18-4-2-17(3-5-18)13-26-15-21(29)27-11-1-10-25(14-19(27)22(26)30)20(28)12-16-6-8-24-9-7-16/h2-9,19H,1,10-15H2.
What are the key properties of 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?
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 has a molecular weight of 410.45 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154579884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).