(13R)-13-(2-chloro-6-fluorophenyl)-8-(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

C26H25ClFN3O4 — CID 95059805

IUPAC(13R)-13-(2-chloro-6-fluorophenyl)-8-(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
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2c(F)cccc2Cl)cc1
InChIInChI=1S/C26H25ClFN3O4/c1-26(2)13-35-23(18-16(27)7-6-8-17(18)28)22-21-19(24(32)30(4)25(33)29(21)3)20(31(22)26)14-9-11-15(34-5)12-10-14/h6-12,23H,13H2,1-5H3/t23-/m1/s1
InChIKeyPKWWWJOXDYHLEB-HSZRJFAPSA-N
MW497.95 g/mol
LogP4.36
Rot. Bonds3

About (13R)-13-(2-chloro-6-fluorophenyl)-8-(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

(13R)-13-(2-chloro-6-fluorophenyl)-8-(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 (PubChem CID 95059805) has the molecular formula C26H25ClFN3O4 and a molecular weight of 497.95 g/mol. Its IUPAC name is (13R)-13-(2-chloro-6-fluorophenyl)-8-(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.

Molecular Properties

Compound Name(13R)-13-(2-chloro-6-fluorophenyl)-8-(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
PubChem CID95059805
Molecular FormulaC26H25ClFN3O4
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name(13R)-13-(2-chloro-6-fluorophenyl)-8-(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
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2c(F)cccc2Cl)cc1
InChIInChI=1S/C26H25ClFN3O4/c1-26(2)13-35-23(18-16(27)7-6-8-17(18)28)22-21-19(24(32)30(4)25(33)29(21)3)20(31(22)26)14-9-11-15(34-5)12-10-14/h6-12,23H,13H2,1-5H3/t23-/m1/s1
InChIKeyPKWWWJOXDYHLEB-HSZRJFAPSA-N
XLogP4.36
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (13R)-13-(2-chloro-6-fluorophenyl)-8-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-13-(2-hydroxyphenyl)-8-(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 41067376
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
8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044199
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
13-(3-hydroxy-4-methoxyphenyl)-8-(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 4972601
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (13R)-13-(2-chloro-6-fluorophenyl)-8-(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?
The IUPAC name of (13R)-13-(2-chloro-6-fluorophenyl)-8-(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 95059805) is (13R)-13-(2-chloro-6-fluorophenyl)-8-(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.
What is the SMILES notation for (13R)-13-(2-chloro-6-fluorophenyl)-8-(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?
The canonical SMILES for (13R)-13-(2-chloro-6-fluorophenyl)-8-(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 is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2c(F)cccc2Cl)cc1.
What is the InChIKey of (13R)-13-(2-chloro-6-fluorophenyl)-8-(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?
The InChIKey is PKWWWJOXDYHLEB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25ClFN3O4/c1-26(2)13-35-23(18-16(27)7-6-8-17(18)28)22-21-19(24(32)30(4)25(33)29(21)3)20(31(22)26)14-9-11-15(34-5)12-10-14/h6-12,23H,13H2,1-5H3/t23-/m1/s1.
What are the key properties of (13R)-13-(2-chloro-6-fluorophenyl)-8-(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?
(13R)-13-(2-chloro-6-fluorophenyl)-8-(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 has a molecular weight of 497.95 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-(2-chloro-6-fluorophenyl)-8-(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 is sourced from PubChem (CID 95059805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).