1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one

C12H21N3O2 — CID 63003205

IUPAC1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one
SMILESNC1(C(=O)N2CCNC(=O)CC2)CCCCC1
InChIInChI=1S/C12H21N3O2/c13-12(5-2-1-3-6-12)11(17)15-8-4-10(16)14-7-9-15/h1-9,13H2,(H,14,16)
InChIKeyFJAFVCIQVQRRKS-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.00
Rot. Bonds1

About 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one

1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one (PubChem CID 63003205) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one
PubChem CID63003205
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one
SMILESNC1(C(=O)N2CCNC(=O)CC2)CCCCC1
InChIInChI=1S/C12H21N3O2/c13-12(5-2-1-3-6-12)11(17)15-8-4-10(16)14-7-9-15/h1-9,13H2,(H,14,16)
InChIKeyFJAFVCIQVQRRKS-UHFFFAOYSA-N
XLogP-0.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one (CID 63003205) is 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one is NC1(C(=O)N2CCNC(=O)CC2)CCCCC1.
What is the InChIKey of 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one?
The InChIKey is FJAFVCIQVQRRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c13-12(5-2-1-3-6-12)11(17)15-8-4-10(16)14-7-9-15/h1-9,13H2,(H,14,16).
What are the key properties of 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one?
1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one has a molecular weight of 239.32 g/mol, XLogP of -0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63003205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).