methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate

C23H18N2O5 — CID 88983614

IUPACmethyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate
SMILESC=C(C(=O)OC)C1c2cccnc2Oc2nc(-c3ccc(C(=O)OC)cc3)ccc21
InChIInChI=1S/C23H18N2O5/c1-13(22(26)28-2)19-16-5-4-12-24-20(16)30-21-17(19)10-11-18(25-21)14-6-8-15(9-7-14)23(27)29-3/h4-12,19H,1H2,2-3H3
InChIKeyIYKWHFFKBYPQFS-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.90
Rot. Bonds4

About methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate

methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate (PubChem CID 88983614) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate
PubChem CID88983614
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Namemethyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate
SMILESC=C(C(=O)OC)C1c2cccnc2Oc2nc(-c3ccc(C(=O)OC)cc3)ccc21
InChIInChI=1S/C23H18N2O5/c1-13(22(26)28-2)19-16-5-4-12-24-20(16)30-21-17(19)10-11-18(25-21)14-6-8-15(9-7-14)23(27)29-3/h4-12,19H,1H2,2-3H3
InChIKeyIYKWHFFKBYPQFS-UHFFFAOYSA-N
XLogP3.90
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate?
The IUPAC name of methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate (CID 88983614) is methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate.
What is the SMILES notation for methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate?
The canonical SMILES for methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate is C=C(C(=O)OC)C1c2cccnc2Oc2nc(-c3ccc(C(=O)OC)cc3)ccc21.
What is the InChIKey of methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate?
The InChIKey is IYKWHFFKBYPQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-13(22(26)28-2)19-16-5-4-12-24-20(16)30-21-17(19)10-11-18(25-21)14-6-8-15(9-7-14)23(27)29-3/h4-12,19H,1H2,2-3H3.
What are the key properties of methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate?
methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate has a molecular weight of 402.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate is sourced from PubChem (CID 88983614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).