(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

C21H23NO4 — CID 11873823

IUPAC(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(C)(C)C(=O)[C@H]1[C@@H]2[C@@H](C(=O)[C@H]3OC[C@@H]2O3)[C@H]2c3ccccc3C=CN21
InChIInChI=1S/C21H23NO4/c1-21(2,3)19(24)17-14-13-10-25-20(26-13)18(23)15(14)16-12-7-5-4-6-11(12)8-9-22(16)17/h4-9,13-17,20H,10H2,1-3H3/t13-,14-,15+,16+,17+,20-/m0/s1
InChIKeyUPJCBOWTRMHLOB-PUAIXSRRSA-N
MW353.42 g/mol
LogP2.57
Rot. Bonds1

About (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 11873823) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one.

Molecular Properties

Compound Name(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID11873823
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(C)(C)C(=O)[C@H]1[C@@H]2[C@@H](C(=O)[C@H]3OC[C@@H]2O3)[C@H]2c3ccccc3C=CN21
InChIInChI=1S/C21H23NO4/c1-21(2,3)19(24)17-14-13-10-25-20(26-13)18(23)15(14)16-12-7-5-4-6-11(12)8-9-22(16)17/h4-9,13-17,20H,10H2,1-3H3/t13-,14-,15+,16+,17+,20-/m0/s1
InChIKeyUPJCBOWTRMHLOB-PUAIXSRRSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The IUPAC name of (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one (CID 11873823) is (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one.
What is the SMILES notation for (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The canonical SMILES for (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one is CC(C)(C)C(=O)[C@H]1[C@@H]2[C@@H](C(=O)[C@H]3OC[C@@H]2O3)[C@H]2c3ccccc3C=CN21.
What is the InChIKey of (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The InChIKey is UPJCBOWTRMHLOB-PUAIXSRRSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)19(24)17-14-13-10-25-20(26-13)18(23)15(14)16-12-7-5-4-6-11(12)8-9-22(16)17/h4-9,13-17,20H,10H2,1-3H3/t13-,14-,15+,16+,17+,20-/m0/s1.
What are the key properties of (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one has a molecular weight of 353.42 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one is sourced from PubChem (CID 11873823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).