(1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one

C22H28N2O3 — CID 163004918

IUPAC(1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one
SMILESCC(=O)N1c2ccccc2[C@]23CCN(C)C[C@@H]4[C@H](CC2=O)[C@@H](CO[C@@H]4C)[C@H]13
InChIInChI=1S/C22H28N2O3/c1-13-16-11-23(3)9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)17(12-27-13)15(16)10-20(22)26/h4-7,13,15-17,21H,8-12H2,1-3H3/t13-,15+,16+,17-,21+,22-/m1/s1
InChIKeyFMZMLKGLGADCPQ-FXZLKIDQSA-N
MW368.48 g/mol
LogP2.24
Rot. Bonds

About (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one

(1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one (PubChem CID 163004918) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one.

Molecular Properties

Compound Name(1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one
PubChem CID163004918
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one
SMILESCC(=O)N1c2ccccc2[C@]23CCN(C)C[C@@H]4[C@H](CC2=O)[C@@H](CO[C@@H]4C)[C@H]13
InChIInChI=1S/C22H28N2O3/c1-13-16-11-23(3)9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)17(12-27-13)15(16)10-20(22)26/h4-7,13,15-17,21H,8-12H2,1-3H3/t13-,15+,16+,17-,21+,22-/m1/s1
InChIKeyFMZMLKGLGADCPQ-FXZLKIDQSA-N
XLogP2.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one?
The IUPAC name of (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one (CID 163004918) is (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one.
What is the SMILES notation for (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one?
The canonical SMILES for (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one is CC(=O)N1c2ccccc2[C@]23CCN(C)C[C@@H]4[C@H](CC2=O)[C@@H](CO[C@@H]4C)[C@H]13.
What is the InChIKey of (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one?
The InChIKey is FMZMLKGLGADCPQ-FXZLKIDQSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-13-16-11-23(3)9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)17(12-27-13)15(16)10-20(22)26/h4-7,13,15-17,21H,8-12H2,1-3H3/t13-,15+,16+,17-,21+,22-/m1/s1.
What are the key properties of (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one?
(1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one has a molecular weight of 368.48 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one is sourced from PubChem (CID 163004918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).