10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C23H17F2N3OS — CID 46950226

IUPAC10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2Cc1ccc(F)cc1
InChIInChI=1S/C23H17F2N3OS/c1-14-10-20-22(30-14)18-11-26-28(13-16-4-2-3-5-19(16)25)23(29)21(18)27(20)12-15-6-8-17(24)9-7-15/h2-11H,12-13H2,1H3
InChIKeyUMZZPRCZISHRTO-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.10
Rot. Bonds4

About 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 46950226) has the molecular formula C23H17F2N3OS and a molecular weight of 421.47 g/mol. Its IUPAC name is 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID46950226
Molecular FormulaC23H17F2N3OS
Molecular Weight421.47 g/mol
Exact Mass421.11
IUPAC Name10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2Cc1ccc(F)cc1
InChIInChI=1S/C23H17F2N3OS/c1-14-10-20-22(30-14)18-11-26-28(13-16-4-2-3-5-19(16)25)23(29)21(18)27(20)12-15-6-8-17(24)9-7-15/h2-11H,12-13H2,1H3
InChIKeyUMZZPRCZISHRTO-UHFFFAOYSA-N
XLogP5.10
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 46950226) is 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2Cc1ccc(F)cc1.
What is the InChIKey of 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is UMZZPRCZISHRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3OS/c1-14-10-20-22(30-14)18-11-26-28(13-16-4-2-3-5-19(16)25)23(29)21(18)27(20)12-15-6-8-17(24)9-7-15/h2-11H,12-13H2,1H3.
What are the key properties of 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 421.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 46950226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).