4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one

C12H21N3O2 — CID 65366606

IUPAC4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
SMILESNC1CCCC(C(=O)N2CCCNC(=O)C2)C1
InChIInChI=1S/C12H21N3O2/c13-10-4-1-3-9(7-10)12(17)15-6-2-5-14-11(16)8-15/h9-10H,1-8,13H2,(H,14,16)
InChIKeyYDVPDZPHMSRFLO-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.15
Rot. Bonds1

About 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one

4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one (PubChem CID 65366606) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
PubChem CID65366606
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
SMILESNC1CCCC(C(=O)N2CCCNC(=O)C2)C1
InChIInChI=1S/C12H21N3O2/c13-10-4-1-3-9(7-10)12(17)15-6-2-5-14-11(16)8-15/h9-10H,1-8,13H2,(H,14,16)
InChIKeyYDVPDZPHMSRFLO-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminocyclopentanecarbonyl)piperazin-2-one
CID 66030479
4-(4-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366220
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
4-(oxane-4-carbonyl)-1,4-diazepan-2-one
CID 62896279
(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-2-one
CID 65366413
4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one
CID 124509944
4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
CID 62896081
1-(3-aminocyclopentanecarbonyl)-1,4-diazepan-5-one
CID 66008813
3-(3-oxopiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549664
(3-aminocyclohexyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 63046105
[(1S,3S)-3-aminocyclopentyl]-pyrrolidin-1-ylmethanone
CID 97030843

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one (CID 65366606) is 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one is NC1CCCC(C(=O)N2CCCNC(=O)C2)C1.
What is the InChIKey of 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one?
The InChIKey is YDVPDZPHMSRFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c13-10-4-1-3-9(7-10)12(17)15-6-2-5-14-11(16)8-15/h9-10H,1-8,13H2,(H,14,16).
What are the key properties of 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one?
4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one has a molecular weight of 239.32 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65366606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).