5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one

C20H22N2O2 — CID 78144140

IUPAC5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
SMILESCC=C1COC2(C)C(=O)N3CCc4c([nH]c5ccccc45)C3CC12
InChIInChI=1S/C20H22N2O2/c1-3-12-11-24-20(2)15(12)10-17-18-14(8-9-22(17)19(20)23)13-6-4-5-7-16(13)21-18/h3-7,15,17,21H,8-11H2,1-2H3
InChIKeyCWJZTEIEKZBYLG-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.35
Rot. Bonds

About 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one

5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one (PubChem CID 78144140) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one.

Molecular Properties

Compound Name5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
PubChem CID78144140
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
SMILESCC=C1COC2(C)C(=O)N3CCc4c([nH]c5ccccc45)C3CC12
InChIInChI=1S/C20H22N2O2/c1-3-12-11-24-20(2)15(12)10-17-18-14(8-9-22(17)19(20)23)13-6-4-5-7-16(13)21-18/h3-7,15,17,21H,8-11H2,1-2H3
InChIKeyCWJZTEIEKZBYLG-UHFFFAOYSA-N
XLogP3.35
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one
CID 15837740
2-[(Z)-1-trimethylsilylprop-1-enyl]-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 5388241
2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
CID 102317931
(1R,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde
CID 10759308
(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione
CID 10990953
(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 101208726
(1R,15R,16R,17E)-17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
CID 11809905
17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
CID 73111950
[(1R)-1-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-hydroxyethyl] acetate
CID 163075246
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
5,7-bis(trimethylsilyl)-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),4,7,14,16,18-hexaen-6-one
CID 11318968

Frequently Asked Questions

What is the IUPAC name of 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one?
The IUPAC name of 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one (CID 78144140) is 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one.
What is the SMILES notation for 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one?
The canonical SMILES for 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one is CC=C1COC2(C)C(=O)N3CCc4c([nH]c5ccccc45)C3CC12.
What is the InChIKey of 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one?
The InChIKey is CWJZTEIEKZBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-12-11-24-20(2)15(12)10-17-18-14(8-9-22(17)19(20)23)13-6-4-5-7-16(13)21-18/h3-7,15,17,21H,8-11H2,1-2H3.
What are the key properties of 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one?
5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one has a molecular weight of 322.41 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one is sourced from PubChem (CID 78144140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).