ethyl (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

C19H24N2O4 — CID 134786464

IUPACethyl (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)OCC)CCC1=O
InChIInChI=1S/C19H24N2O4/c1-3-10-20-12-14-13-25-16-8-6-5-7-15(16)18(14)21(11-9-17(20)22)19(23)24-4-2/h3,5-8,14,18H,1,4,9-13H2,2H3/t14-,18-/m0/s1
InChIKeyAURXCSLOXCRXKW-KSSFIOAISA-N
MW344.41 g/mol
LogP2.61
Rot. Bonds3

About ethyl (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

ethyl (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 134786464) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl (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 Nameethyl (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 CID134786464
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl (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)OCC)CCC1=O
InChIInChI=1S/C19H24N2O4/c1-3-10-20-12-14-13-25-16-8-6-5-7-15(16)18(14)21(11-9-17(20)22)19(23)24-4-2/h3,5-8,14,18H,1,4,9-13H2,2H3/t14-,18-/m0/s1
InChIKeyAURXCSLOXCRXKW-KSSFIOAISA-N
XLogP2.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (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 ethyl (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 ethyl (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 134786464) is ethyl (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 ethyl (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 ethyl (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)OCC)CCC1=O.
What is the InChIKey of ethyl (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 AURXCSLOXCRXKW-KSSFIOAISA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-10-20-12-14-13-25-16-8-6-5-7-15(16)18(14)21(11-9-17(20)22)19(23)24-4-2/h3,5-8,14,18H,1,4,9-13H2,2H3/t14-,18-/m0/s1.
What are the key properties of ethyl (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?
ethyl (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 344.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 134786464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).