1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

C19H27F3N2O2 — CID 108543655

IUPAC1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H27F3N2O2/c20-19(21,22)17(26)24-3-1-2-23(4-5-24)16(25)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,1-12H2
InChIKeyASNIJSFKGVZMRO-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.22
Rot. Bonds2

About 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (PubChem CID 108543655) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
PubChem CID108543655
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Name1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H27F3N2O2/c20-19(21,22)17(26)24-3-1-2-23(4-5-24)16(25)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,1-12H2
InChIKeyASNIJSFKGVZMRO-UHFFFAOYSA-N
XLogP3.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (CID 108543655) is 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ASNIJSFKGVZMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c20-19(21,22)17(26)24-3-1-2-23(4-5-24)16(25)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,1-12H2.
What are the key properties of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 372.43 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 108543655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).