(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone

C28H20N6O4 — CID 119079357

IUPAC(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@]23[C@H]4[C@@H]5[C@H]6[C@@H]4[C@@]12[C@H]6n1c(=O)n(-c2ccccc2)c(=O)n1[C@H]53
InChIInChI=1S/C28H20N6O4/c35-23-29(13-7-3-1-4-8-13)24(36)32-16-12-11-15(31(23)32)27-19-17-18-20(19)28(16,27)22(18)34-26(38)30(14-9-5-2-6-10-14)25(37)33(34)21(17)27/h1-12,15-22H/t15-,16-,17-,18-,19-,20-,21-,22+,27+,28+/m0/s1
InChIKeyDSOPKOUTFWKLQX-KPMPLJAYSA-N
MW504.51 g/mol
LogP0.87
Rot. Bonds2

About (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone

(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone (PubChem CID 119079357) has the molecular formula C28H20N6O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone.

Molecular Properties

Compound Name(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
PubChem CID119079357
Molecular FormulaC28H20N6O4
Molecular Weight504.51 g/mol
Exact Mass504.15
IUPAC Name(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@]23[C@H]4[C@@H]5[C@H]6[C@@H]4[C@@]12[C@H]6n1c(=O)n(-c2ccccc2)c(=O)n1[C@H]53
InChIInChI=1S/C28H20N6O4/c35-23-29(13-7-3-1-4-8-13)24(36)32-16-12-11-15(31(23)32)27-19-17-18-20(19)28(16,27)22(18)34-26(38)30(14-9-5-2-6-10-14)25(37)33(34)21(17)27/h1-12,15-22H/t15-,16-,17-,18-,19-,20-,21-,22+,27+,28+/m0/s1
InChIKeyDSOPKOUTFWKLQX-KPMPLJAYSA-N
XLogP0.87
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone with MolForge

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Related Compounds

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(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1S,2S,3S,9S,10R,11S,12S,13S)-1-methyl-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
CID 119079407
(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
CID 124788663
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
(1S,2S,3R,9R,10R,11R,12R,13R)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
CID 124784716
(1R,2R,3R,9R,10S,11R,12R,13S)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
CID 119079400
(1S,7S,8R,9S,10R,11R)-9,10-dibromo-8-fluoro-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98556041
(1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
CID 124779748
(1S,8S,14S,17S)-11-phenyl-9,11,13-triazapentacyclo[6.5.4.02,7.09,13.014,17]heptadeca-2,4,6,15-tetraene-10,12-dione
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(1R,2S,8R,11S,12R,13R)-16-phenyl-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
CID 98555898
(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557215

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone?
The IUPAC name of (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone (CID 119079357) is (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone.
What is the SMILES notation for (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone?
The canonical SMILES for (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone is O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@]23[C@H]4[C@@H]5[C@H]6[C@@H]4[C@@]12[C@H]6n1c(=O)n(-c2ccccc2)c(=O)n1[C@H]53.
What is the InChIKey of (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone?
The InChIKey is DSOPKOUTFWKLQX-KPMPLJAYSA-N. The full InChI is InChI=1S/C28H20N6O4/c35-23-29(13-7-3-1-4-8-13)24(36)32-16-12-11-15(31(23)32)27-19-17-18-20(19)28(16,27)22(18)34-26(38)30(14-9-5-2-6-10-14)25(37)33(34)21(17)27/h1-12,15-22H/t15-,16-,17-,18-,19-,20-,21-,22+,27+,28+/m0/s1.
What are the key properties of (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone?
(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone has a molecular weight of 504.51 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone is sourced from PubChem (CID 119079357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).