butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate

C21H28N2O4 — CID 134786958

IUPACbutyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate
SMILESC=CCN1C[C@H]2COc3ccccc3[C@H]2N(C(=O)OCCCC)CCC1=O
InChIInChI=1S/C21H28N2O4/c1-3-5-13-26-21(25)23-12-10-19(24)22(11-4-2)14-16-15-27-18-9-7-6-8-17(18)20(16)23/h4,6-9,16,20H,2-3,5,10-15H2,1H3/t16-,20-/m0/s1
InChIKeyVEHGKYOCGVQKGM-JXFKEZNVSA-N
MW372.47 g/mol
LogP3.39
Rot. Bonds5

About butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate

butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate (PubChem CID 134786958) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate.

Molecular Properties

Compound Namebutyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate
PubChem CID134786958
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namebutyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate
SMILESC=CCN1C[C@H]2COc3ccccc3[C@H]2N(C(=O)OCCCC)CCC1=O
InChIInChI=1S/C21H28N2O4/c1-3-5-13-26-21(25)23-12-10-19(24)22(11-4-2)14-16-15-27-18-9-7-6-8-17(18)20(16)23/h4,6-9,16,20H,2-3,5,10-15H2,1H3/t16-,20-/m0/s1
InChIKeyVEHGKYOCGVQKGM-JXFKEZNVSA-N
XLogP3.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate?
The IUPAC name of butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate (CID 134786958) is butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate.
What is the SMILES notation for butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate?
The canonical SMILES for butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate is C=CCN1C[C@H]2COc3ccccc3[C@H]2N(C(=O)OCCCC)CCC1=O.
What is the InChIKey of butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate?
The InChIKey is VEHGKYOCGVQKGM-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-5-13-26-21(25)23-12-10-19(24)22(11-4-2)14-16-15-27-18-9-7-6-8-17(18)20(16)23/h4,6-9,16,20H,2-3,5,10-15H2,1H3/t16-,20-/m0/s1.
What are the key properties of butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate?
butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate is sourced from PubChem (CID 134786958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).