4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one

C23H20F3N3O3 — CID 3849814

IUPAC4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
SMILESCOc1cc2c(cc1OC)C1Cc3c(cnn3-c3ccc(C(F)(F)F)cc3)C(=O)N1CC2
InChIInChI=1S/C23H20F3N3O3/c1-31-20-9-13-7-8-28-18(16(13)10-21(20)32-2)11-19-17(22(28)30)12-27-29(19)15-5-3-14(4-6-15)23(24,25)26/h3-6,9-10,12,18H,7-8,11H2,1-2H3
InChIKeyRLRCQBCOGRYWKP-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.20
Rot. Bonds3

About 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one

4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one (PubChem CID 3849814) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one.

Molecular Properties

Compound Name4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
PubChem CID3849814
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
SMILESCOc1cc2c(cc1OC)C1Cc3c(cnn3-c3ccc(C(F)(F)F)cc3)C(=O)N1CC2
InChIInChI=1S/C23H20F3N3O3/c1-31-20-9-13-7-8-28-18(16(13)10-21(20)32-2)11-19-17(22(28)30)12-27-29(19)15-5-3-14(4-6-15)23(24,25)26/h3-6,9-10,12,18H,7-8,11H2,1-2H3
InChIKeyRLRCQBCOGRYWKP-UHFFFAOYSA-N
XLogP4.20
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one?
The IUPAC name of 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one (CID 3849814) is 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one.
What is the SMILES notation for 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one?
The canonical SMILES for 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one is COc1cc2c(cc1OC)C1Cc3c(cnn3-c3ccc(C(F)(F)F)cc3)C(=O)N1CC2.
What is the InChIKey of 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one?
The InChIKey is RLRCQBCOGRYWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-31-20-9-13-7-8-28-18(16(13)10-21(20)32-2)11-19-17(22(28)30)12-27-29(19)15-5-3-14(4-6-15)23(24,25)26/h3-6,9-10,12,18H,7-8,11H2,1-2H3.
What are the key properties of 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one?
4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one has a molecular weight of 443.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-15-[4-(trifluoromethyl)phenyl]-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one is sourced from PubChem (CID 3849814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).