1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone

C21H26N2O3 — CID 15559624

IUPAC1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone
SMILESCC(=O)N1c2c(O)cccc2[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13
InChIInChI=1S/C21H26N2O3/c1-14(24)23-17-6-8-19-7-3-11-22-12-9-20(17,21(19,22)26-13-10-19)15-4-2-5-16(25)18(15)23/h2,4-5,17,25H,3,6-13H2,1H3/t17-,19-,20-,21+/m1/s1
InChIKeyOZHFIQIIDYNXAD-WLRLJWMZSA-N
MW354.45 g/mol
LogP2.76
Rot. Bonds

About 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone

1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone (PubChem CID 15559624) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone
PubChem CID15559624
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone
SMILESCC(=O)N1c2c(O)cccc2[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13
InChIInChI=1S/C21H26N2O3/c1-14(24)23-17-6-8-19-7-3-11-22-12-9-20(17,21(19,22)26-13-10-19)15-4-2-5-16(25)18(15)23/h2,4-5,17,25H,3,6-13H2,1H3/t17-,19-,20-,21+/m1/s1
InChIKeyOZHFIQIIDYNXAD-WLRLJWMZSA-N
XLogP2.76
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone?
The IUPAC name of 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone (CID 15559624) is 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone.
What is the SMILES notation for 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone?
The canonical SMILES for 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone is CC(=O)N1c2c(O)cccc2[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13.
What is the InChIKey of 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone?
The InChIKey is OZHFIQIIDYNXAD-WLRLJWMZSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(24)23-17-6-8-19-7-3-11-22-12-9-20(17,21(19,22)26-13-10-19)15-4-2-5-16(25)18(15)23/h2,4-5,17,25H,3,6-13H2,1H3/t17-,19-,20-,21+/m1/s1.
What are the key properties of 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone?
1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,12R,16S)-7-hydroxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]ethanone is sourced from PubChem (CID 15559624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).