1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone

C21H26N2O2 — CID 162902841

IUPAC1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@]23CCN4C[C@@H]5[C@H](C[C@H]42)[C@@H](CO[C@@H]5C)[C@H]13
InChIInChI=1S/C21H26N2O2/c1-12-15-10-22-8-7-21-17-5-3-4-6-18(17)23(13(2)24)20(21)16(11-25-12)14(15)9-19(21)22/h3-6,12,14-16,19-20H,7-11H2,1-2H3/t12-,14+,15+,16-,19+,20+,21-/m1/s1
InChIKeyBYQCMXYHBHKSQD-IULLBQDFSA-N
MW338.45 g/mol
LogP2.42
Rot. Bonds

About 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone

1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone (PubChem CID 162902841) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone
PubChem CID162902841
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@]23CCN4C[C@@H]5[C@H](C[C@H]42)[C@@H](CO[C@@H]5C)[C@H]13
InChIInChI=1S/C21H26N2O2/c1-12-15-10-22-8-7-21-17-5-3-4-6-18(17)23(13(2)24)20(21)16(11-25-12)14(15)9-19(21)22/h3-6,12,14-16,19-20H,7-11H2,1-2H3/t12-,14+,15+,16-,19+,20+,21-/m1/s1
InChIKeyBYQCMXYHBHKSQD-IULLBQDFSA-N
XLogP2.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone?
The IUPAC name of 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone (CID 162902841) is 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone.
What is the SMILES notation for 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone?
The canonical SMILES for 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone is CC(=O)N1c2ccccc2[C@]23CCN4C[C@@H]5[C@H](C[C@H]42)[C@@H](CO[C@@H]5C)[C@H]13.
What is the InChIKey of 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone?
The InChIKey is BYQCMXYHBHKSQD-IULLBQDFSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-12-15-10-22-8-7-21-17-5-3-4-6-18(17)23(13(2)24)20(21)16(11-25-12)14(15)9-19(21)22/h3-6,12,14-16,19-20H,7-11H2,1-2H3/t12-,14+,15+,16-,19+,20+,21-/m1/s1.
What are the key properties of 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone?
1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone has a molecular weight of 338.45 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]ethanone is sourced from PubChem (CID 162902841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).