3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one

C17H31N3O — CID 20604349

IUPAC3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
SMILESCCN1CCCCCC1CN1CC2CC2CC(NC)C1=O
InChIInChI=1S/C17H31N3O/c1-3-19-8-6-4-5-7-15(19)12-20-11-14-9-13(14)10-16(18-2)17(20)21/h13-16,18H,3-12H2,1-2H3
InChIKeyPBUHTKIEMLYISD-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.71
Rot. Bonds4

About 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one

3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20604349) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20604349
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
SMILESCCN1CCCCCC1CN1CC2CC2CC(NC)C1=O
InChIInChI=1S/C17H31N3O/c1-3-19-8-6-4-5-7-15(19)12-20-11-14-9-13(14)10-16(18-2)17(20)21/h13-16,18H,3-12H2,1-2H3
InChIKeyPBUHTKIEMLYISD-UHFFFAOYSA-N
XLogP1.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one (CID 20604349) is 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one is CCN1CCCCCC1CN1CC2CC2CC(NC)C1=O.
What is the InChIKey of 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is PBUHTKIEMLYISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-19-8-6-4-5-7-15(19)12-20-11-14-9-13(14)10-16(18-2)17(20)21/h13-16,18H,3-12H2,1-2H3.
What are the key properties of 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 293.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20604349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).