(15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C21H16FN3OS — CID 45271854

IUPAC(15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5F)ccc4c23)C(=O)N1
InChIInChI=1S/C21H16FN3OS/c1-11-10-23-19-18-13-6-7-15(12-4-2-3-5-14(12)22)25-16(13)8-9-17(18)27-20(19)21(26)24-11/h2-9,11,23H,10H2,1H3,(H,24,26)/t11-/m1/s1
InChIKeyTXYQKEJLINYOCR-LLVKDONJSA-N
MW377.44 g/mol
LogP4.80
Rot. Bonds1

About (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 45271854) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID45271854
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name(15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5F)ccc4c23)C(=O)N1
InChIInChI=1S/C21H16FN3OS/c1-11-10-23-19-18-13-6-7-15(12-4-2-3-5-14(12)22)25-16(13)8-9-17(18)27-20(19)21(26)24-11/h2-9,11,23H,10H2,1H3,(H,24,26)/t11-/m1/s1
InChIKeyTXYQKEJLINYOCR-LLVKDONJSA-N
XLogP4.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 45271854) is (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5F)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is TXYQKEJLINYOCR-LLVKDONJSA-N. The full InChI is InChI=1S/C21H16FN3OS/c1-11-10-23-19-18-13-6-7-15(12-4-2-3-5-14(12)22)25-16(13)8-9-17(18)27-20(19)21(26)24-11/h2-9,11,23H,10H2,1H3,(H,24,26)/t11-/m1/s1.
What are the key properties of (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 377.44 g/mol, XLogP of 4.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-(2-fluorophenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 45271854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).