(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

C23H19Cl2N3O3 — CID 41067676

IUPAC(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
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Cl)cc1)OCC3
InChIInChI=1S/C23H19Cl2N3O3/c1-26-19-17(22(29)27(2)23(26)30)18(13-3-7-15(24)8-4-13)28-11-12-31-21(20(19)28)14-5-9-16(25)10-6-14/h3-10,21H,11-12H2,1-2H3/t21-/m1/s1
InChIKeyIJBTYQNEQDKBAH-OAQYLSRUSA-N
MW456.33 g/mol
LogP4.13
Rot. Bonds2

About (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

(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 (PubChem CID 41067676) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41067676
Molecular FormulaC23H19Cl2N3O3
Molecular Weight456.33 g/mol
Exact Mass455.08
IUPAC Name(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
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Cl)cc1)OCC3
InChIInChI=1S/C23H19Cl2N3O3/c1-26-19-17(22(29)27(2)23(26)30)18(13-3-7-15(24)8-4-13)28-11-12-31-21(20(19)28)14-5-9-16(25)10-6-14/h3-10,21H,11-12H2,1-2H3/t21-/m1/s1
InChIKeyIJBTYQNEQDKBAH-OAQYLSRUSA-N
XLogP4.13
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059658
(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
8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4972959
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
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
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
(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
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)-8-(4-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 40899277
(13R)-8-(4-methoxyphenyl)-3,5-dimethyl-13-(4-propoxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 92717456
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Cl)cc1)OCC3.
What is the InChIKey of (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?
The InChIKey is IJBTYQNEQDKBAH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c1-26-19-17(22(29)27(2)23(26)30)18(13-3-7-15(24)8-4-13)28-11-12-31-21(20(19)28)14-5-9-16(25)10-6-14/h3-10,21H,11-12H2,1-2H3/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.33 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41067676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).