(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione

C21H15NO3 — CID 15535088

IUPAC(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1O[C@@H]2c2cc3ccc4ccccc4c3cc21
InChIInChI=1S/C21H15NO3/c1-22-20(23)16-17(21(22)24)19-15-9-13-11(8-14(15)18(16)25-19)7-6-10-4-2-3-5-12(10)13/h2-9,16-19H,1H3/t16-,17+,18-,19+/m1/s1
InChIKeyMIMASLHUFNIVKN-HCXYKTFWSA-N
MW329.36 g/mol
LogP3.35
Rot. Bonds

About (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione

(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione (PubChem CID 15535088) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione.

Molecular Properties

Compound Name(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione
PubChem CID15535088
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1O[C@@H]2c2cc3ccc4ccccc4c3cc21
InChIInChI=1S/C21H15NO3/c1-22-20(23)16-17(21(22)24)19-15-9-13-11(8-14(15)18(16)25-19)7-6-10-4-2-3-5-12(10)13/h2-9,16-19H,1H3/t16-,17+,18-,19+/m1/s1
InChIKeyMIMASLHUFNIVKN-HCXYKTFWSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione with MolForge

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Related Compounds

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CID 134907327
(1R,8S,9R,13S)-1,11-dimethyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13802388
(1R,8S,9R,13S)-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13802392
1-Dimethoxyphosphoryl-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 102153886
(1S,8R,9S,13R)-1-methoxy-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 134907214
1-(4-Iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
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(1S,8R,9S,13S)-11-methyl-1-phenyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138971809
(1S,8S,9R,13S)-11-methyl-1-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972011
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(1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
CID 139091182

Frequently Asked Questions

What is the IUPAC name of (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione?
The IUPAC name of (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione (CID 15535088) is (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione.
What is the SMILES notation for (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione?
The canonical SMILES for (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione is CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1O[C@@H]2c2cc3ccc4ccccc4c3cc21.
What is the InChIKey of (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione?
The InChIKey is MIMASLHUFNIVKN-HCXYKTFWSA-N. The full InChI is InChI=1S/C21H15NO3/c1-22-20(23)16-17(21(22)24)19-15-9-13-11(8-14(15)18(16)25-19)7-6-10-4-2-3-5-12(10)13/h2-9,16-19H,1H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione?
(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione has a molecular weight of 329.36 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione is sourced from PubChem (CID 15535088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).