1-(adamantane-2-carbonyl)-1,4-diazepan-5-one

C16H24N2O2 — CID 78980747

IUPAC1-(adamantane-2-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2C3CC4CC(C3)CC2C4)CCN1
InChIInChI=1S/C16H24N2O2/c19-14-1-3-18(4-2-17-14)16(20)15-12-6-10-5-11(8-12)9-13(15)7-10/h10-13,15H,1-9H2,(H,17,19)
InChIKeyLQDHQWXXUVUUOV-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.41
Rot. Bonds1

About 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one

1-(adamantane-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 78980747) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(adamantane-2-carbonyl)-1,4-diazepan-5-one
PubChem CID78980747
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(adamantane-2-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2C3CC4CC(C3)CC2C4)CCN1
InChIInChI=1S/C16H24N2O2/c19-14-1-3-18(4-2-17-14)16(20)15-12-6-10-5-11(8-12)9-13(15)7-10/h10-13,15H,1-9H2,(H,17,19)
InChIKeyLQDHQWXXUVUUOV-UHFFFAOYSA-N
XLogP1.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one (CID 78980747) is 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)C2C3CC4CC(C3)CC2C4)CCN1.
What is the InChIKey of 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is LQDHQWXXUVUUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c19-14-1-3-18(4-2-17-14)16(20)15-12-6-10-5-11(8-12)9-13(15)7-10/h10-13,15H,1-9H2,(H,17,19).
What are the key properties of 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one?
1-(adamantane-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 276.38 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 78980747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).