1-[(1R,4R,12R,16S)-7,8-dihydroxy-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

C21H26N2O4 — CID 163034690

IUPAC1-[(1R,4R,12R,16S)-7,8-dihydroxy-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(ccc(O)c2O)[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13
InChIInChI=1S/C21H26N2O4/c1-13(24)23-16-5-7-19-6-2-10-22-11-8-20(16,21(19,22)27-12-9-19)14-3-4-15(25)18(26)17(14)23/h3-4,16,25-26H,2,5-12H2,1H3/t16-,19-,20-,21+/m1/s1
InChIKeyPBJHXKWFFCTIBZ-OTNPHJDUSA-N
MW370.45 g/mol
LogP2.47
Rot. Bonds

About 1-[(1R,4R,12R,16S)-7,8-dihydroxy-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)-7,8-dihydroxy-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 163034690) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[(1R,4R,12R,16S)-7,8-dihydroxy-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)-7,8-dihydroxy-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 CID163034690
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[(1R,4R,12R,16S)-7,8-dihydroxy-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(ccc(O)c2O)[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13
InChIInChI=1S/C21H26N2O4/c1-13(24)23-16-5-7-19-6-2-10-22-11-8-20(16,21(19,22)27-12-9-19)14-3-4-15(25)18(26)17(14)23/h3-4,16,25-26H,2,5-12H2,1H3/t16-,19-,20-,21+/m1/s1
InChIKeyPBJHXKWFFCTIBZ-OTNPHJDUSA-N
XLogP2.47
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,12R,16S)-7,8-dihydroxy-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)-7,8-dihydroxy-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 163034690) is 1-[(1R,4R,12R,16S)-7,8-dihydroxy-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)-7,8-dihydroxy-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)-7,8-dihydroxy-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(ccc(O)c2O)[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13.
What is the InChIKey of 1-[(1R,4R,12R,16S)-7,8-dihydroxy-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 PBJHXKWFFCTIBZ-OTNPHJDUSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13(24)23-16-5-7-19-6-2-10-22-11-8-20(16,21(19,22)27-12-9-19)14-3-4-15(25)18(26)17(14)23/h3-4,16,25-26H,2,5-12H2,1H3/t16-,19-,20-,21+/m1/s1.
What are the key properties of 1-[(1R,4R,12R,16S)-7,8-dihydroxy-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)-7,8-dihydroxy-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 370.45 g/mol, XLogP of 2.47, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,12R,16S)-7,8-dihydroxy-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 163034690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).