1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone

C21H24F2N4O2 — CID 177311903

IUPAC1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone
SMILESCC(=O)N1CCCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)cnc2C1
InChIInChI=1S/C21H24F2N4O2/c1-14(28)27-8-2-3-18-19(13-27)24-12-21(25-18)26-9-6-16(7-10-26)29-20-5-4-15(22)11-17(20)23/h4-5,11-12,16H,2-3,6-10,13H2,1H3
InChIKeyJOJPZTNOZSXNCB-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.10
Rot. Bonds3

About 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone (PubChem CID 177311903) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone
PubChem CID177311903
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone
SMILESCC(=O)N1CCCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)cnc2C1
InChIInChI=1S/C21H24F2N4O2/c1-14(28)27-8-2-3-18-19(13-27)24-12-21(25-18)26-9-6-16(7-10-26)29-20-5-4-15(22)11-17(20)23/h4-5,11-12,16H,2-3,6-10,13H2,1H3
InChIKeyJOJPZTNOZSXNCB-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone?
The IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone (CID 177311903) is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone?
The canonical SMILES for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone is CC(=O)N1CCCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)cnc2C1.
What is the InChIKey of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone?
The InChIKey is JOJPZTNOZSXNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-14(28)27-8-2-3-18-19(13-27)24-12-21(25-18)26-9-6-16(7-10-26)29-20-5-4-15(22)11-17(20)23/h4-5,11-12,16H,2-3,6-10,13H2,1H3.
What are the key properties of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone?
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone has a molecular weight of 402.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,7,8,9-tetrahydropyrazino[2,3-c]azepin-6-yl]ethanone is sourced from PubChem (CID 177311903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).