(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C26H26ClN3O3 — CID 93039721

IUPAC(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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)c3c3n2C(C)(C)CO[C@@H]3c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H26ClN3O3/c1-15-7-6-8-17(13-15)20-19-21(28(4)25(32)29(5)24(19)31)22-23(16-9-11-18(27)12-10-16)33-14-26(2,3)30(20)22/h6-13,23H,14H2,1-5H3/t23-/m1/s1
InChIKeyXLGYSTJPLBKBRL-HSZRJFAPSA-N
MW463.97 g/mol
LogP4.52
Rot. Bonds2

About (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 93039721) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID93039721
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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)c3c3n2C(C)(C)CO[C@@H]3c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H26ClN3O3/c1-15-7-6-8-17(13-15)20-19-21(28(4)25(32)29(5)24(19)31)22-23(16-9-11-18(27)12-10-16)33-14-26(2,3)30(20)22/h6-13,23H,14H2,1-5H3/t23-/m1/s1
InChIKeyXLGYSTJPLBKBRL-HSZRJFAPSA-N
XLogP4.52
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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

13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044485
(13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059958
(13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93039739
8-(4-chlorophenyl)-13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 23610136
8-(4-chlorophenyl)-13-(3-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 23610146
(13R)-8-(4-chlorophenyl)-3,5,10,10-tetramethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 92717494
(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
13-(2,4-dihydroxyphenyl)-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 4900332
13-(3,4-dihydroxyphenyl)-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 4893794
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

Frequently Asked Questions

What is the IUPAC name of (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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 (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 93039721) is (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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 (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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 (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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)c3c3n2C(C)(C)CO[C@@H]3c2ccc(Cl)cc2)c1.
What is the InChIKey of (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is XLGYSTJPLBKBRL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-15-7-6-8-17(13-15)20-19-21(28(4)25(32)29(5)24(19)31)22-23(16-9-11-18(27)12-10-16)33-14-26(2,3)30(20)22/h6-13,23H,14H2,1-5H3/t23-/m1/s1.
What are the key properties of (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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 463.97 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-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 93039721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).