1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one

C22H26N2O3 — CID 70694576

IUPAC1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one
SMILESCCCC(=O)N1c2c(O)cccc2[C@]23CCN4CC[C@H](C[C@H]12)C1=CCO[C@]143
InChIInChI=1S/C22H26N2O3/c1-2-4-19(26)24-18-13-14-7-10-23-11-9-21(18,22(23)15(14)8-12-27-22)16-5-3-6-17(25)20(16)24/h3,5-6,8,14,18,25H,2,4,7,9-13H2,1H3/t14-,18+,21-,22+/m1/s1
InChIKeyYSJIADOCDVFEDQ-SHYZFUQISA-N
MW366.46 g/mol
LogP2.93
Rot. Bonds2

About 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one

1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one (PubChem CID 70694576) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one
PubChem CID70694576
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one
SMILESCCCC(=O)N1c2c(O)cccc2[C@]23CCN4CC[C@H](C[C@H]12)C1=CCO[C@]143
InChIInChI=1S/C22H26N2O3/c1-2-4-19(26)24-18-13-14-7-10-23-11-9-21(18,22(23)15(14)8-12-27-22)16-5-3-6-17(25)20(16)24/h3,5-6,8,14,18,25H,2,4,7,9-13H2,1H3/t14-,18+,21-,22+/m1/s1
InChIKeyYSJIADOCDVFEDQ-SHYZFUQISA-N
XLogP2.93
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one with MolForge

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Related Compounds

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1-[(1R,4R,12R,16S)-7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]propan-1-one
CID 12309862
Aspidospermatine
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1-[(1R,3S,11R,15S)-6-hydroxy-8-methoxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]ethanone
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Geissospermidine
CID 70686216
methyl (1R,5S,7R,8R,9R,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
CID 11796066
methyl (1R,5R,7R,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
CID 15286685
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one?
The IUPAC name of 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one (CID 70694576) is 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one.
What is the SMILES notation for 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one?
The canonical SMILES for 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one is CCCC(=O)N1c2c(O)cccc2[C@]23CCN4CC[C@H](C[C@H]12)C1=CCO[C@]143.
What is the InChIKey of 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one?
The InChIKey is YSJIADOCDVFEDQ-SHYZFUQISA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-4-19(26)24-18-13-14-7-10-23-11-9-21(18,22(23)15(14)8-12-27-22)16-5-3-6-17(25)20(16)24/h3,5-6,8,14,18,25H,2,4,7,9-13H2,1H3/t14-,18+,21-,22+/m1/s1.
What are the key properties of 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one?
1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one has a molecular weight of 366.46 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,11R,15S)-6-hydroxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]butan-1-one is sourced from PubChem (CID 70694576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).