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]ethanone

C20H22N2O3 — CID 70686216

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]ethanone
SMILESCC(=O)N1c2c(O)cccc2[C@]23CCN4CC[C@H](C[C@H]12)C1=CCO[C@]143
InChIInChI=1S/C20H22N2O3/c1-12(23)22-17-11-13-5-8-21-9-7-19(17,20(21)14(13)6-10-25-20)15-3-2-4-16(24)18(15)22/h2-4,6,13,17,24H,5,7-11H2,1H3/t13-,17+,19-,20+/m1/s1
InChIKeyFPEWLKWWYJYGBX-IQCLKLAJSA-N
MW338.41 g/mol
LogP2.15
Rot. Bonds

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]ethanone

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]ethanone (PubChem CID 70686216) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 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]ethanone.

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]ethanone
PubChem CID70686216
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
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]ethanone
SMILESCC(=O)N1c2c(O)cccc2[C@]23CCN4CC[C@H](C[C@H]12)C1=CCO[C@]143
InChIInChI=1S/C20H22N2O3/c1-12(23)22-17-11-13-5-8-21-9-7-19(17,20(21)14(13)6-10-25-20)15-3-2-4-16(24)18(15)22/h2-4,6,13,17,24H,5,7-11H2,1H3/t13-,17+,19-,20+/m1/s1
InChIKeyFPEWLKWWYJYGBX-IQCLKLAJSA-N
XLogP2.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.15
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]ethanone with MolForge

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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]ethanone?
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]ethanone (CID 70686216) 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]ethanone.
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]ethanone?
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]ethanone is CC(=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]ethanone?
The InChIKey is FPEWLKWWYJYGBX-IQCLKLAJSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12(23)22-17-11-13-5-8-21-9-7-19(17,20(21)14(13)6-10-25-20)15-3-2-4-16(24)18(15)22/h2-4,6,13,17,24H,5,7-11H2,1H3/t13-,17+,19-,20+/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]ethanone?
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]ethanone has a molecular weight of 338.41 g/mol, XLogP of 2.15, 0 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]ethanone is sourced from PubChem (CID 70686216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).