(1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one

C21H24N2O — CID 98514778

IUPAC(1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
SMILESC/C=C1/CN2CC[C@]34c5ccccc5N5C(=O)CC[C@@H]([C@H]53)[C@H]1C[C@H]24
InChIInChI=1S/C21H24N2O/c1-2-13-12-22-10-9-21-16-5-3-4-6-17(16)23-19(24)8-7-14(20(21)23)15(13)11-18(21)22/h2-6,14-15,18,20H,7-12H2,1H3/b13-2-/t14-,15+,18+,20+,21-/m1/s1
InChIKeyGLXCOWMFBYYQSW-SYNXJLQBSA-N
MW320.44 g/mol
LogP3.10
Rot. Bonds

About (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one

(1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one (PubChem CID 98514778) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one.

Molecular Properties

Compound Name(1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
PubChem CID98514778
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
SMILESC/C=C1/CN2CC[C@]34c5ccccc5N5C(=O)CC[C@@H]([C@H]53)[C@H]1C[C@H]24
InChIInChI=1S/C21H24N2O/c1-2-13-12-22-10-9-21-16-5-3-4-6-17(16)23-19(24)8-7-14(20(21)23)15(13)11-18(21)22/h2-6,14-15,18,20H,7-12H2,1H3/b13-2-/t14-,15+,18+,20+,21-/m1/s1
InChIKeyGLXCOWMFBYYQSW-SYNXJLQBSA-N
XLogP3.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one with MolForge

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Related Compounds

(1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one
CID 86302606
(1R,9R,10S,11R,13S,17R,25R,26S,27R,33S,35S,37S,39E)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
CID 163194269
(1R,11R,12R,13R,14Z,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
CID 101282059
[(1R,9S,10R,11R,12E,17S)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methyl acetate
CID 14482785
(1S,9S,10R,11R,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163050175
(1S,9S,10R,11R,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 14109800
(1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
CID 162922483
(1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900305
(1S,9R,10R,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900299
(1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
CID 102146738
(4aS,5aS,8aS,13aR,15aR,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 162987396
(4aS,8aR,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 134814445

Frequently Asked Questions

What is the IUPAC name of (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one?
The IUPAC name of (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one (CID 98514778) is (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one.
What is the SMILES notation for (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one?
The canonical SMILES for (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one is C/C=C1/CN2CC[C@]34c5ccccc5N5C(=O)CC[C@@H]([C@H]53)[C@H]1C[C@H]24.
What is the InChIKey of (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one?
The InChIKey is GLXCOWMFBYYQSW-SYNXJLQBSA-N. The full InChI is InChI=1S/C21H24N2O/c1-2-13-12-22-10-9-21-16-5-3-4-6-17(16)23-19(24)8-7-14(20(21)23)15(13)11-18(21)22/h2-6,14-15,18,20H,7-12H2,1H3/b13-2-/t14-,15+,18+,20+,21-/m1/s1.
What are the key properties of (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one?
(1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one has a molecular weight of 320.44 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one is sourced from PubChem (CID 98514778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).