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

C21H32N2O2 — CID 108545367

IUPAC2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C21H32N2O2/c24-19(14-21-11-15-8-16(12-21)10-17(9-15)13-21)22-4-1-5-23(7-6-22)20(25)18-2-3-18/h15-18H,1-14H2
InChIKeyXZNZALHXDOYTQS-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.06
Rot. Bonds3

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

2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108545367) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108545367
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C21H32N2O2/c24-19(14-21-11-15-8-16(12-21)10-17(9-15)13-21)22-4-1-5-23(7-6-22)20(25)18-2-3-18/h15-18H,1-14H2
InChIKeyXZNZALHXDOYTQS-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396
2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108545393
2-(1-adamantyl)-1-(4-aminopiperidin-1-yl)ethanone;hydrochloride
CID 119374560
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
1-[2-(1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064669
2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
CID 127110191
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363
2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849793
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108545366

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone (CID 108545367) is 2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is XZNZALHXDOYTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c24-19(14-21-11-15-8-16(12-21)10-17(9-15)13-21)22-4-1-5-23(7-6-22)20(25)18-2-3-18/h15-18H,1-14H2.
What are the key properties of 2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 344.50 g/mol, XLogP of 3.06, 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-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108545367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).