1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one

C18H33N3O3 — CID 70633655

IUPAC1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one
SMILESNC(=O)CCCC1(C(N)=O)CCCCCC1.O=C1CCCCCN1
InChIInChI=1S/C12H22N2O2.C6H11NO/c13-10(15)6-5-9-12(11(14)16)7-3-1-2-4-8-12;8-6-4-2-1-3-5-7-6/h1-9H2,(H2,13,15)(H2,14,16);1-5H2,(H,7,8)
InChIKeyGMTZWBBICQCDKM-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.14
Rot. Bonds5

About 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one

1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one (PubChem CID 70633655) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one.

Molecular Properties

Compound Name1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one
PubChem CID70633655
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one
SMILESNC(=O)CCCC1(C(N)=O)CCCCCC1.O=C1CCCCCN1
InChIInChI=1S/C12H22N2O2.C6H11NO/c13-10(15)6-5-9-12(11(14)16)7-3-1-2-4-8-12;8-6-4-2-1-3-5-7-6/h1-9H2,(H2,13,15)(H2,14,16);1-5H2,(H,7,8)
InChIKeyGMTZWBBICQCDKM-UHFFFAOYSA-N
XLogP2.14
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one?
The IUPAC name of 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one (CID 70633655) is 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one.
What is the SMILES notation for 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one?
The canonical SMILES for 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one is NC(=O)CCCC1(C(N)=O)CCCCCC1.O=C1CCCCCN1.
What is the InChIKey of 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one?
The InChIKey is GMTZWBBICQCDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C6H11NO/c13-10(15)6-5-9-12(11(14)16)7-3-1-2-4-8-12;8-6-4-2-1-3-5-7-6/h1-9H2,(H2,13,15)(H2,14,16);1-5H2,(H,7,8).
What are the key properties of 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one?
1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one has a molecular weight of 339.48 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;azepan-2-one is sourced from PubChem (CID 70633655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).