but-3-enyl (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

C21H26N2O4 — CID 134787051

IUPACbut-3-enyl (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=CCCOC(=O)N1CCC(=O)N(CC=C)C[C@H]2COc3ccccc3[C@H]21
InChIInChI=1S/C21H26N2O4/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/h3-4,6-9,16,20H,1-2,5,10-15H2/t16-,20-/m0/s1
InChIKeyMSIXINKMJDYLAV-JXFKEZNVSA-N
MW370.45 g/mol
LogP3.17
Rot. Bonds5

About but-3-enyl (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

but-3-enyl (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 134787051) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is but-3-enyl (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 Namebut-3-enyl (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 CID134787051
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namebut-3-enyl (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=CCCOC(=O)N1CCC(=O)N(CC=C)C[C@H]2COc3ccccc3[C@H]21
InChIInChI=1S/C21H26N2O4/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/h3-4,6-9,16,20H,1-2,5,10-15H2/t16-,20-/m0/s1
InChIKeyMSIXINKMJDYLAV-JXFKEZNVSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.17
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 but-3-enyl (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 but-3-enyl (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 but-3-enyl (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 134787051) is but-3-enyl (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 but-3-enyl (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 but-3-enyl (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=CCCOC(=O)N1CCC(=O)N(CC=C)C[C@H]2COc3ccccc3[C@H]21.
What is the InChIKey of but-3-enyl (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 MSIXINKMJDYLAV-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H26N2O4/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/h3-4,6-9,16,20H,1-2,5,10-15H2/t16-,20-/m0/s1.
What are the key properties of but-3-enyl (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?
but-3-enyl (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 370.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (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 134787051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).