3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C26H27N3O4 — CID 53044414

IUPAC3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCC(C)Oc1ccccc1C1OCCn2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21
InChIInChI=1S/C26H27N3O4/c1-16(2)33-19-13-9-8-12-18(19)24-23-22-20(25(30)28(4)26(31)27(22)3)21(29(23)14-15-32-24)17-10-6-5-7-11-17/h5-13,16,24H,14-15H2,1-4H3
InChIKeyQEXWVNOLTRSCMF-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.61
Rot. Bonds4

About 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 53044414) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID53044414
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCC(C)Oc1ccccc1C1OCCn2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21
InChIInChI=1S/C26H27N3O4/c1-16(2)33-19-13-9-8-12-18(19)24-23-22-20(25(30)28(4)26(31)27(22)3)21(29(23)14-15-32-24)17-10-6-5-7-11-17/h5-13,16,24H,14-15H2,1-4H3
InChIKeyQEXWVNOLTRSCMF-UHFFFAOYSA-N
XLogP3.61
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-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

(13S)-13-(2-chlorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067326
(13R)-13-(2-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 7645561
(13S)-3,5-dimethyl-8-phenyl-13-(2,4,5-trimethoxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 51610726
13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900917
(13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067620
13-(2-hydroxy-3-methoxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53022964
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
8-(4-methoxyphenyl)-3,5-dimethyl-13-(2-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 46263100
(13R)-8,13-bis(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067676
3,5-dimethyl-13-(3-methylphenyl)-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044429
(13S)-13-(2,5-dihydroxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067246
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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 53044414) is 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is CC(C)Oc1ccccc1C1OCCn2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21.
What is the InChIKey of 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is QEXWVNOLTRSCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16(2)33-19-13-9-8-12-18(19)24-23-22-20(25(30)28(4)26(31)27(22)3)21(29(23)14-15-32-24)17-10-6-5-7-11-17/h5-13,16,24H,14-15H2,1-4H3.
What are the key properties of 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 445.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 53044414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).