12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C17H15F2N3OS — CID 46965514

IUPAC12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESO=c1c2sccc2nc2n1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C17H15F2N3OS/c18-12-2-1-11(9-13(12)19)10-21-5-3-15-20-14-4-8-24-16(14)17(23)22(15)7-6-21/h1-2,4,8-9H,3,5-7,10H2
InChIKeyRSIGCELZUUBWFJ-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.79
Rot. Bonds2

About 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 46965514) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID46965514
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESO=c1c2sccc2nc2n1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C17H15F2N3OS/c18-12-2-1-11(9-13(12)19)10-21-5-3-15-20-14-4-8-24-16(14)17(23)22(15)7-6-21/h1-2,4,8-9H,3,5-7,10H2
InChIKeyRSIGCELZUUBWFJ-UHFFFAOYSA-N
XLogP2.79
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 46965514) is 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is O=c1c2sccc2nc2n1CCN(Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is RSIGCELZUUBWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c18-12-2-1-11(9-13(12)19)10-21-5-3-15-20-14-4-8-24-16(14)17(23)22(15)7-6-21/h1-2,4,8-9H,3,5-7,10H2.
What are the key properties of 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 347.39 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3,4-difluorophenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 46965514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).