(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C24H23N3O4 — CID 95059880

IUPAC(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(O)cc2)c1
InChIInChI=1S/C24H23N3O4/c1-14-5-4-6-16(13-14)19-18-20(25(2)24(30)26(3)23(18)29)21-22(31-12-11-27(19)21)15-7-9-17(28)10-8-15/h4-10,13,22,28H,11-12H2,1-3H3/t22-/m0/s1
InChIKeyNQSYIXREMUTOEB-QFIPXVFZSA-N
MW417.47 g/mol
LogP2.84
Rot. Bonds2

About (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 95059880) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID95059880
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(O)cc2)c1
InChIInChI=1S/C24H23N3O4/c1-14-5-4-6-16(13-14)19-18-20(25(2)24(30)26(3)23(18)29)21-22(31-12-11-27(19)21)15-7-9-17(28)10-8-15/h4-10,13,22,28H,11-12H2,1-3H3/t22-/m0/s1
InChIKeyNQSYIXREMUTOEB-QFIPXVFZSA-N
XLogP2.84
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-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-8-(3-methylphenyl)-13-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044443
(13R)-13-(3-hydroxyphenyl)-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 95059883
(13S)-13-(4-fluorophenyl)-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 95059918
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
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
(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059685
(13S)-8-(3-bromophenyl)-13-(3,4-dihydroxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93052273
(13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 42590551
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)-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-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
13-[4-(dimethylamino)phenyl]-3,5-dimethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900575

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13S)-13-(4-hydroxyphenyl)-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 95059880) is (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-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)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(O)cc2)c1.
What is the InChIKey of (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is NQSYIXREMUTOEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-14-5-4-6-16(13-14)19-18-20(25(2)24(30)26(3)23(18)29)21-22(31-12-11-27(19)21)15-7-9-17(28)10-8-15/h4-10,13,22,28H,11-12H2,1-3H3/t22-/m0/s1.
What are the key properties of (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 417.47 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 95059880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).