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

C21H24N2O4 — CID 70684077

IUPAC1-[(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
SMILESCOc1cc(O)c2c(c1)[C@]13CCN4CC[C@H](C[C@@H]1N2C(C)=O)C1=CCO[C@]143
InChIInChI=1S/C21H24N2O4/c1-12(24)23-18-9-13-3-6-22-7-5-20(18,21(22)15(13)4-8-27-21)16-10-14(26-2)11-17(25)19(16)23/h4,10-11,13,18,25H,3,5-9H2,1-2H3/t13-,18+,20-,21+/m1/s1
InChIKeyXORSOONLULVOCT-WTXAKBKRSA-N
MW368.43 g/mol
LogP2.16
Rot. Bonds1

About 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

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 (PubChem CID 70684077) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70684077
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-[(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
SMILESCOc1cc(O)c2c(c1)[C@]13CCN4CC[C@H](C[C@@H]1N2C(C)=O)C1=CCO[C@]143
InChIInChI=1S/C21H24N2O4/c1-12(24)23-18-9-13-3-6-22-7-5-20(18,21(22)15(13)4-8-27-21)16-10-14(26-2)11-17(25)19(16)23/h4,10-11,13,18,25H,3,5-9H2,1-2H3/t13-,18+,20-,21+/m1/s1
InChIKeyXORSOONLULVOCT-WTXAKBKRSA-N
XLogP2.16
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 70684077) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(O)c2c(c1)[C@]13CCN4CC[C@H](C[C@@H]1N2C(C)=O)C1=CCO[C@]143.
What is the InChIKey of 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?
The InChIKey is XORSOONLULVOCT-WTXAKBKRSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-12(24)23-18-9-13-3-6-22-7-5-20(18,21(22)15(13)4-8-27-21)16-10-14(26-2)11-17(25)19(16)23/h4,10-11,13,18,25H,3,5-9H2,1-2H3/t13-,18+,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.43 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70684077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).