6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one

C16H26N4O — CID 66163552

IUPAC6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one
SMILESCC(C)CN1C(=O)CCCC(N)C1c1cncn1C1CC1
InChIInChI=1S/C16H26N4O/c1-11(2)9-19-15(21)5-3-4-13(17)16(19)14-8-18-10-20(14)12-6-7-12/h8,10-13,16H,3-7,9,17H2,1-2H3
InChIKeyXVUKBLCNQYDELI-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.25
Rot. Bonds4

About 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one

6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one (PubChem CID 66163552) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one.

Molecular Properties

Compound Name6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one
PubChem CID66163552
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one
SMILESCC(C)CN1C(=O)CCCC(N)C1c1cncn1C1CC1
InChIInChI=1S/C16H26N4O/c1-11(2)9-19-15(21)5-3-4-13(17)16(19)14-8-18-10-20(14)12-6-7-12/h8,10-13,16H,3-7,9,17H2,1-2H3
InChIKeyXVUKBLCNQYDELI-UHFFFAOYSA-N
XLogP2.25
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one?
The IUPAC name of 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one (CID 66163552) is 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one.
What is the SMILES notation for 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one?
The canonical SMILES for 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one is CC(C)CN1C(=O)CCCC(N)C1c1cncn1C1CC1.
What is the InChIKey of 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one?
The InChIKey is XVUKBLCNQYDELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-11(2)9-19-15(21)5-3-4-13(17)16(19)14-8-18-10-20(14)12-6-7-12/h8,10-13,16H,3-7,9,17H2,1-2H3.
What are the key properties of 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one?
6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one has a molecular weight of 290.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one is sourced from PubChem (CID 66163552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).