(1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione

C19H20N2O2 — CID 101287753

IUPAC(1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione
SMILESO=C1CC[C@]23CC[C@@]4(Nc5ccccc5[C@@]45CCN1[C@@H]25)C(=O)C3
InChIInChI=1S/C19H20N2O2/c22-14-11-17-6-5-15(23)21-10-9-18(16(17)21)12-3-1-2-4-13(12)20-19(14,18)8-7-17/h1-4,16,20H,5-11H2/t16-,17+,18+,19+/m0/s1
InChIKeyGWWNDFWCTVBBBM-WJFTUGDTSA-N
MW308.38 g/mol
LogP2.24
Rot. Bonds

About (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione

(1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione (PubChem CID 101287753) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione.

Molecular Properties

Compound Name(1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione
PubChem CID101287753
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione
SMILESO=C1CC[C@]23CC[C@@]4(Nc5ccccc5[C@@]45CCN1[C@@H]25)C(=O)C3
InChIInChI=1S/C19H20N2O2/c22-14-11-17-6-5-15(23)21-10-9-18(16(17)21)12-3-1-2-4-13(12)20-19(14,18)8-7-17/h1-4,16,20H,5-11H2/t16-,17+,18+,19+/m0/s1
InChIKeyGWWNDFWCTVBBBM-WJFTUGDTSA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione with MolForge

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Related Compounds

methyl 11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 5150009
(1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile
CID 134956465
ethyl (1R,12S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10926650
methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate
CID 23626484
(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 101140179
methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-triene-12,16-dione
CID 603630
methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate
CID 127030472
(1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one
CID 11231775
(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione
CID 102526231
6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one
CID 117015886
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338

Frequently Asked Questions

What is the IUPAC name of (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione?
The IUPAC name of (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione (CID 101287753) is (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione.
What is the SMILES notation for (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione?
The canonical SMILES for (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione is O=C1CC[C@]23CC[C@@]4(Nc5ccccc5[C@@]45CCN1[C@@H]25)C(=O)C3.
What is the InChIKey of (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione?
The InChIKey is GWWNDFWCTVBBBM-WJFTUGDTSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-14-11-17-6-5-15(23)21-10-9-18(16(17)21)12-3-1-2-4-13(12)20-19(14,18)8-7-17/h1-4,16,20H,5-11H2/t16-,17+,18+,19+/m0/s1.
What are the key properties of (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione?
(1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione has a molecular weight of 308.38 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione is sourced from PubChem (CID 101287753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).