2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

C24H31FN2O2 — CID 78849793

IUPAC2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C24H31FN2O2/c25-21-5-2-1-4-20(21)23(29)27-7-3-6-26(8-9-27)22(28)16-24-13-17-10-18(14-24)12-19(11-17)15-24/h1-2,4-5,17-19H,3,6-16H2
InChIKeyKGIZWGDCNZERHL-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.11
Rot. Bonds3

About 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 78849793) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID78849793
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C24H31FN2O2/c25-21-5-2-1-4-20(21)23(29)27-7-3-6-26(8-9-27)22(28)16-24-13-17-10-18(14-24)12-19(11-17)15-24/h1-2,4-5,17-19H,3,6-16H2
InChIKeyKGIZWGDCNZERHL-UHFFFAOYSA-N
XLogP4.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363
2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545376
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
2-cyclopentyloxy-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78898693
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108545366
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
CID 98128914
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-naphthalen-1-ylethanone
CID 78849758

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 78849793) is 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KGIZWGDCNZERHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c25-21-5-2-1-4-20(21)23(29)27-7-3-6-26(8-9-27)22(28)16-24-13-17-10-18(14-24)12-19(11-17)15-24/h1-2,4-5,17-19H,3,6-16H2.
What are the key properties of 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 398.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 78849793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).