1-(1,4-diazepan-1-yl)hept-6-en-2-one

C12H22N2O — CID 116565572

IUPAC1-(1,4-diazepan-1-yl)hept-6-en-2-one
SMILESC=CCCCC(=O)CN1CCCNCC1
InChIInChI=1S/C12H22N2O/c1-2-3-4-6-12(15)11-14-9-5-7-13-8-10-14/h2,13H,1,3-11H2
InChIKeyQJOIBBIBMYIVPW-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.21
Rot. Bonds6

About 1-(1,4-diazepan-1-yl)hept-6-en-2-one

1-(1,4-diazepan-1-yl)hept-6-en-2-one (PubChem CID 116565572) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)hept-6-en-2-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)hept-6-en-2-one
PubChem CID116565572
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(1,4-diazepan-1-yl)hept-6-en-2-one
SMILESC=CCCCC(=O)CN1CCCNCC1
InChIInChI=1S/C12H22N2O/c1-2-3-4-6-12(15)11-14-9-5-7-13-8-10-14/h2,13H,1,3-11H2
InChIKeyQJOIBBIBMYIVPW-UHFFFAOYSA-N
XLogP1.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
1-oct-7-enylpiperazine
CID 67041339
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane
CID 129253878
2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride
CID 102177637
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
N-(3-piperazin-1-ylpropyl)pent-4-enamide
CID 62679296
(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid
CID 62343930
2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 170568662
prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate
CID 53487771

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)hept-6-en-2-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)hept-6-en-2-one (CID 116565572) is 1-(1,4-diazepan-1-yl)hept-6-en-2-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)hept-6-en-2-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)hept-6-en-2-one is C=CCCCC(=O)CN1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)hept-6-en-2-one?
The InChIKey is QJOIBBIBMYIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-2-3-4-6-12(15)11-14-9-5-7-13-8-10-14/h2,13H,1,3-11H2.
What are the key properties of 1-(1,4-diazepan-1-yl)hept-6-en-2-one?
1-(1,4-diazepan-1-yl)hept-6-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)hept-6-en-2-one is sourced from PubChem (CID 116565572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).