ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C19H28N2O5 — CID 70314351

IUPACethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\COCCCCC(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C19H28N2O5/c1-2-26-18(24)19-13-14(19)7-6-12-25-11-4-3-9-16(22)21-10-5-8-15(21)17(23)20-19/h6-7,14-15H,2-5,8-13H2,1H3,(H,20,23)/b7-6-/t14-,15+,19-/m1/s1
InChIKeyJPQAWPCMTPEVMQ-BBSUUPKLSA-N
MW364.44 g/mol
LogP1.17
Rot. Bonds2

About ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 70314351) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID70314351
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nameethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\COCCCCC(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C19H28N2O5/c1-2-26-18(24)19-13-14(19)7-6-12-25-11-4-3-9-16(22)21-10-5-8-15(21)17(23)20-19/h6-7,14-15H,2-5,8-13H2,1H3,(H,20,23)/b7-6-/t14-,15+,19-/m1/s1
InChIKeyJPQAWPCMTPEVMQ-BBSUUPKLSA-N
XLogP1.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 70314351) is ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\COCCCCC(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is JPQAWPCMTPEVMQ-BBSUUPKLSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-2-26-18(24)19-13-14(19)7-6-12-25-11-4-3-9-16(22)21-10-5-8-15(21)17(23)20-19/h6-7,14-15H,2-5,8-13H2,1H3,(H,20,23)/b7-6-/t14-,15+,19-/m1/s1.
What are the key properties of ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 70314351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).