7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one

C12H24N2O2 — CID 62973457

IUPAC7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
SMILESNCCCCCCC(=O)N1CCCOCC1
InChIInChI=1S/C12H24N2O2/c13-7-4-2-1-3-6-12(15)14-8-5-10-16-11-9-14/h1-11,13H2
InChIKeyBUCDGQRJBRORHT-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.14
Rot. Bonds6

About 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one

7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one (PubChem CID 62973457) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
PubChem CID62973457
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
SMILESNCCCCCCC(=O)N1CCCOCC1
InChIInChI=1S/C12H24N2O2/c13-7-4-2-1-3-6-12(15)14-8-5-10-16-11-9-14/h1-11,13H2
InChIKeyBUCDGQRJBRORHT-UHFFFAOYSA-N
XLogP1.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)hexan-1-one
CID 4861310
5-amino-1-morpholin-4-ylpentan-1-one
CID 54404632
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
7-amino-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]heptan-1-one;hydrochloride
CID 119700490
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
CID 174378277
7-amino-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]heptan-1-one
CID 119851740
5-morpholin-4-yl-5-oxopentanamide
CID 135345694
5-hydroxy-1-morpholin-4-ylpentan-1-one
CID 54520383
1-morpholin-4-ylheptan-1-one;hydrochloride
CID 175124060
6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
CID 61419264
6-amino-4,4-dimethyl-1-(1,4-oxazepan-4-yl)hexan-1-one
CID 65291131
6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
CID 114218375

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one?
The IUPAC name of 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one (CID 62973457) is 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one?
The canonical SMILES for 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one is NCCCCCCC(=O)N1CCCOCC1.
What is the InChIKey of 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one?
The InChIKey is BUCDGQRJBRORHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c13-7-4-2-1-3-6-12(15)14-8-5-10-16-11-9-14/h1-11,13H2.
What are the key properties of 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one?
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one has a molecular weight of 228.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one is sourced from PubChem (CID 62973457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).