2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H28FN5O2 — CID 134802278

IUPAC2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C21H28FN5O2/c22-18-7-5-17(6-8-18)16-20(28)25-10-3-9-24(12-14-25)13-15-27-21(29)26-11-2-1-4-19(26)23-27/h5-8H,1-4,9-16H2
InChIKeyGKAHUCGIYWTBST-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.30
Rot. Bonds5

About 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 134802278) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID134802278
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C21H28FN5O2/c22-18-7-5-17(6-8-18)16-20(28)25-10-3-9-24(12-14-25)13-15-27-21(29)26-11-2-1-4-19(26)23-27/h5-8H,1-4,9-16H2
InChIKeyGKAHUCGIYWTBST-UHFFFAOYSA-N
XLogP1.30
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 134802278) is 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(Cc1ccc(F)cc1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is GKAHUCGIYWTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c22-18-7-5-17(6-8-18)16-20(28)25-10-3-9-24(12-14-25)13-15-27-21(29)26-11-2-1-4-19(26)23-27/h5-8H,1-4,9-16H2.
What are the key properties of 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 401.49 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 134802278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).