(1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one

C21H24N2O2 — CID 162843514

IUPAC(1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
SMILESO=C1C=C[C@@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CCO
InChIInChI=1S/C21H24N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-6,13-15,18,20,24H,7-12H2/t13-,14-,15+,18+,20+,21-/m1/s1
InChIKeyKZKMFUPXPDGVQB-HDDBLNHFSA-N
MW336.44 g/mol
LogP1.93
Rot. Bonds2

About (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one

(1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one (PubChem CID 162843514) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one.

Molecular Properties

Compound Name(1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
PubChem CID162843514
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
SMILESO=C1C=C[C@@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CCO
InChIInChI=1S/C21H24N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-6,13-15,18,20,24H,7-12H2/t13-,14-,15+,18+,20+,21-/m1/s1
InChIKeyKZKMFUPXPDGVQB-HDDBLNHFSA-N
XLogP1.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one with MolForge

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Related Compounds

1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
(1R,12S,13R,14Z,19S,21S)-10-[(1R,12S,13R,14Z,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
CID 101049407
(1R,12S,13R,19S,21S)-10-[(1R,12S,13R,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
CID 162992276
(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
(4aR,5aS,13aS,15S,15aR,15bS)-15-[(12R,13R,14Z,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-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 163194212
15-(14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl)-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 78385496
[(1R,9S,10R,11R,12R,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 162843040
(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
2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol
CID 162401005
8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163028229
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870894

Frequently Asked Questions

What is the IUPAC name of (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one?
The IUPAC name of (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one (CID 162843514) is (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one.
What is the SMILES notation for (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one?
The canonical SMILES for (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one is O=C1C=C[C@@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CCO.
What is the InChIKey of (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one?
The InChIKey is KZKMFUPXPDGVQB-HDDBLNHFSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-6,13-15,18,20,24H,7-12H2/t13-,14-,15+,18+,20+,21-/m1/s1.
What are the key properties of (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one?
(1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one has a molecular weight of 336.44 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one is sourced from PubChem (CID 162843514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).