6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide

C21H31N5O2 — CID 174949581

IUPAC6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide
SMILESC=CC(C1CCCCCC1)C(CC)C(N)=O.[N-]=[N+]=NCc1cccc(=O)nc1
InChIInChI=1S/C14H25NO.C7H6N4O/c1-3-12(13(4-2)14(15)16)11-9-7-5-6-8-10-11;8-11-10-5-6-2-1-3-7(12)9-4-6/h3,11-13H,1,4-10H2,2H3,(H2,15,16);1-4H,5H2
InChIKeyVBFGLOZIGDVMIZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.52
Rot. Bonds7

About 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide

6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide (PubChem CID 174949581) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide.

Molecular Properties

Compound Name6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide
PubChem CID174949581
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide
SMILESC=CC(C1CCCCCC1)C(CC)C(N)=O.[N-]=[N+]=NCc1cccc(=O)nc1
InChIInChI=1S/C14H25NO.C7H6N4O/c1-3-12(13(4-2)14(15)16)11-9-7-5-6-8-10-11;8-11-10-5-6-2-1-3-7(12)9-4-6/h3,11-13H,1,4-10H2,2H3,(H2,15,16);1-4H,5H2
InChIKeyVBFGLOZIGDVMIZ-UHFFFAOYSA-N
XLogP4.52
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide?
The IUPAC name of 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide (CID 174949581) is 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide.
What is the SMILES notation for 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide?
The canonical SMILES for 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide is C=CC(C1CCCCCC1)C(CC)C(N)=O.[N-]=[N+]=NCc1cccc(=O)nc1.
What is the InChIKey of 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide?
The InChIKey is VBFGLOZIGDVMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO.C7H6N4O/c1-3-12(13(4-2)14(15)16)11-9-7-5-6-8-10-11;8-11-10-5-6-2-1-3-7(12)9-4-6/h3,11-13H,1,4-10H2,2H3,(H2,15,16);1-4H,5H2.
What are the key properties of 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide?
6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide has a molecular weight of 385.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azidomethyl)azepin-2-one;3-cycloheptyl-2-ethylpent-4-enamide is sourced from PubChem (CID 174949581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).