(13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C28H25N3O5 — CID 41029355

IUPAC(13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1coc2ccccc2c1=O)OCC3(C)C
InChIInChI=1S/C28H25N3O5/c1-28(2)15-36-25(18-14-35-19-13-9-8-12-17(19)24(18)32)23-22-20(26(33)30(4)27(34)29(22)3)21(31(23)28)16-10-6-5-7-11-16/h5-14,25H,15H2,1-4H3/t25-/m0/s1
InChIKeyUWIIAVQPQGWRNW-VWLOTQADSA-N
MW483.52 g/mol
LogP3.67
Rot. Bonds2

About (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 41029355) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID41029355
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1coc2ccccc2c1=O)OCC3(C)C
InChIInChI=1S/C28H25N3O5/c1-28(2)15-36-25(18-14-35-19-13-9-8-12-17(19)24(18)32)23-22-20(26(33)30(4)27(34)29(22)3)21(31(23)28)16-10-6-5-7-11-16/h5-14,25H,15H2,1-4H3/t25-/m0/s1
InChIKeyUWIIAVQPQGWRNW-VWLOTQADSA-N
XLogP3.67
TPSA88.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione with MolForge

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Related Compounds

3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4975024
(13R)-3,5,10,10-tetramethyl-8-phenyl-13-(2,4,6-trimethylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059839
(13S)-13-(4-ethylphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059790
(13R)-13-(3-hydroxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 40986658
3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4896217
(13S)-3,5-dimethyl-8-(4-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 40893217
(13R)-13-(2-hydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067481
13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044197
(13S)-13-(2-methoxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059727
3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 50746235
(13S)-3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 92735945
3,5,10,10-tetramethyl-8-(4-methylphenyl)-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044190

Frequently Asked Questions

What is the IUPAC name of (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 41029355) is (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1coc2ccccc2c1=O)OCC3(C)C.
What is the InChIKey of (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is UWIIAVQPQGWRNW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-28(2)15-36-25(18-14-35-19-13-9-8-12-17(19)24(18)32)23-22-20(26(33)30(4)27(34)29(22)3)21(31(23)28)16-10-6-5-7-11-16/h5-14,25H,15H2,1-4H3/t25-/m0/s1.
What are the key properties of (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 483.52 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 41029355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).