13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione

C27H20F4N4O3 — CID 146254924

IUPAC13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione
SMILESCOc1ccc(F)cc1C1=NC(c2ccc(C(F)(F)F)cc2)C2c3cc(C)cc4c3N(CC(=O)N4)C(=O)N12
InChIInChI=1S/C27H20F4N4O3/c1-13-9-18-23-19(10-13)32-21(36)12-34(23)26(37)35-24(18)22(14-3-5-15(6-4-14)27(29,30)31)33-25(35)17-11-16(28)7-8-20(17)38-2/h3-11,22,24H,12H2,1-2H3,(H,32,36)
InChIKeyWRRCWAMQWMEHQE-UHFFFAOYSA-N
MW524.47 g/mol
LogP5.60
Rot. Bonds3

About 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione

13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione (PubChem CID 146254924) has the molecular formula C27H20F4N4O3 and a molecular weight of 524.47 g/mol. Its IUPAC name is 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione.

Molecular Properties

Compound Name13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione
PubChem CID146254924
Molecular FormulaC27H20F4N4O3
Molecular Weight524.47 g/mol
Exact Mass524.15
IUPAC Name13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione
SMILESCOc1ccc(F)cc1C1=NC(c2ccc(C(F)(F)F)cc2)C2c3cc(C)cc4c3N(CC(=O)N4)C(=O)N12
InChIInChI=1S/C27H20F4N4O3/c1-13-9-18-23-19(10-13)32-21(36)12-34(23)26(37)35-24(18)22(14-3-5-15(6-4-14)27(29,30)31)33-25(35)17-11-16(28)7-8-20(17)38-2/h3-11,22,24H,12H2,1-2H3,(H,32,36)
InChIKeyWRRCWAMQWMEHQE-UHFFFAOYSA-N
XLogP5.60
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione?
The IUPAC name of 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione (CID 146254924) is 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione.
What is the SMILES notation for 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione?
The canonical SMILES for 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione is COc1ccc(F)cc1C1=NC(c2ccc(C(F)(F)F)cc2)C2c3cc(C)cc4c3N(CC(=O)N4)C(=O)N12.
What is the InChIKey of 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione?
The InChIKey is WRRCWAMQWMEHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O3/c1-13-9-18-23-19(10-13)32-21(36)12-34(23)26(37)35-24(18)22(14-3-5-15(6-4-14)27(29,30)31)33-25(35)17-11-16(28)7-8-20(17)38-2/h3-11,22,24H,12H2,1-2H3,(H,32,36).
What are the key properties of 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione?
13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione has a molecular weight of 524.47 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(5-fluoro-2-methoxyphenyl)-7-methyl-11-[4-(trifluoromethyl)phenyl]-1,4,12,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),12-tetraene-3,15-dione is sourced from PubChem (CID 146254924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).