5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene

C20H22N2O2 — CID 72811236

IUPAC5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene
SMILESCC=C1CN2C3CC1C1COC(c4c3[nH]c3cc(OC)ccc43)C12
InChIInChI=1S/C20H22N2O2/c1-3-10-8-22-16-7-13(10)14-9-24-20(19(14)22)17-12-5-4-11(23-2)6-15(12)21-18(16)17/h3-6,13-14,16,19-21H,7-9H2,1-2H3
InChIKeyXJTWLFBHBFSVRS-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.57
Rot. Bonds1

About 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene

5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene (PubChem CID 72811236) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene.

Molecular Properties

Compound Name5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene
PubChem CID72811236
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene
SMILESCC=C1CN2C3CC1C1COC(c4c3[nH]c3cc(OC)ccc43)C12
InChIInChI=1S/C20H22N2O2/c1-3-10-8-22-16-7-13(10)14-9-24-20(19(14)22)17-12-5-4-11(23-2)6-15(12)21-18(16)17/h3-6,13-14,16,19-21H,7-9H2,1-2H3
InChIKeyXJTWLFBHBFSVRS-UHFFFAOYSA-N
XLogP3.57
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene?
The IUPAC name of 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene (CID 72811236) is 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene.
What is the SMILES notation for 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene?
The canonical SMILES for 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene is CC=C1CN2C3CC1C1COC(c4c3[nH]c3cc(OC)ccc43)C12.
What is the InChIKey of 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene?
The InChIKey is XJTWLFBHBFSVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-10-8-22-16-7-13(10)14-9-24-20(19(14)22)17-12-5-4-11(23-2)6-15(12)21-18(16)17/h3-6,13-14,16,19-21H,7-9H2,1-2H3.
What are the key properties of 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene?
5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene has a molecular weight of 322.41 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene is sourced from PubChem (CID 72811236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).