13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one

C19H22N2O — CID 14240559

IUPAC13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
SMILESCCC1CC2CC(=O)n3c4c(c5ccccc53)CCN(C1)C42
InChIInChI=1S/C19H22N2O/c1-2-12-9-13-10-17(22)21-16-6-4-3-5-14(16)15-7-8-20(11-12)18(13)19(15)21/h3-6,12-13,18H,2,7-11H2,1H3
InChIKeyYXXIRYIEQNZFNH-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.63
Rot. Bonds1

About 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one

13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one (PubChem CID 14240559) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one.

Molecular Properties

Compound Name13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
PubChem CID14240559
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
SMILESCCC1CC2CC(=O)n3c4c(c5ccccc53)CCN(C1)C42
InChIInChI=1S/C19H22N2O/c1-2-12-9-13-10-17(22)21-16-6-4-3-5-14(16)15-7-8-20(11-12)18(13)19(15)21/h3-6,12-13,18H,2,7-11H2,1H3
InChIKeyYXXIRYIEQNZFNH-UHFFFAOYSA-N
XLogP3.63
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 11012352
13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 162876612
(15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one
CID 165367535
ethyl 6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
CID 78300111
4-ethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
CID 23336496
(13S,15S,19S)-15-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 10063993
15-ethyl-14-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 159268452
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
6-(2-oxopropyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 3049895
(1R,12bS)-1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 23242606
1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 68817099
2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
CID 11044585

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The IUPAC name of 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one (CID 14240559) is 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one.
What is the SMILES notation for 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The canonical SMILES for 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one is CCC1CC2CC(=O)n3c4c(c5ccccc53)CCN(C1)C42.
What is the InChIKey of 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The InChIKey is YXXIRYIEQNZFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-2-12-9-13-10-17(22)21-16-6-4-3-5-14(16)15-7-8-20(11-12)18(13)19(15)21/h3-6,12-13,18H,2,7-11H2,1H3.
What are the key properties of 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one has a molecular weight of 294.40 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one is sourced from PubChem (CID 14240559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).