6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide

C12H19N5O3 — CID 19602495

IUPAC6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide
SMILES[N-]=[N+]=NCCCCCC(=O)NCC1CN2C(=O)CC2O1
InChIInChI=1S/C12H19N5O3/c13-16-15-5-3-1-2-4-10(18)14-7-9-8-17-11(19)6-12(17)20-9/h9,12H,1-8H2,(H,14,18)
InChIKeyWYUPNKRXESHRGW-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.93
Rot. Bonds8

About 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide

6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide (PubChem CID 19602495) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide.

Molecular Properties

Compound Name6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide
PubChem CID19602495
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide
SMILES[N-]=[N+]=NCCCCCC(=O)NCC1CN2C(=O)CC2O1
InChIInChI=1S/C12H19N5O3/c13-16-15-5-3-1-2-4-10(18)14-7-9-8-17-11(19)6-12(17)20-9/h9,12H,1-8H2,(H,14,18)
InChIKeyWYUPNKRXESHRGW-UHFFFAOYSA-N
XLogP0.93
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide?
The IUPAC name of 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide (CID 19602495) is 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide.
What is the SMILES notation for 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide?
The canonical SMILES for 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide is [N-]=[N+]=NCCCCCC(=O)NCC1CN2C(=O)CC2O1.
What is the InChIKey of 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide?
The InChIKey is WYUPNKRXESHRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c13-16-15-5-3-1-2-4-10(18)14-7-9-8-17-11(19)6-12(17)20-9/h9,12H,1-8H2,(H,14,18).
What are the key properties of 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide?
6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide has a molecular weight of 281.32 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]hexanamide is sourced from PubChem (CID 19602495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).