1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane

C23H27FN4OS — CID 145261812

IUPAC1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane
SMILESCC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CCC
InChIInChI=1S/C20H19FN4OS.C3H8/c1-10(26)9-16-19-24-23-13(4)25(19)20-17(11(2)12(3)27-20)18(22-16)14-5-7-15(21)8-6-14;1-3-2/h5-8,16H,9H2,1-4H3;3H2,1-2H3/t16-;/m0./s1
InChIKeyNYNULXILZXFLBB-NTISSMGPSA-N
MW426.56 g/mol
LogP5.68
Rot. Bonds3

About 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane

1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane (PubChem CID 145261812) has the molecular formula C23H27FN4OS and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane.

Molecular Properties

Compound Name1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane
PubChem CID145261812
Molecular FormulaC23H27FN4OS
Molecular Weight426.56 g/mol
Exact Mass426.19
IUPAC Name1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane
SMILESCC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CCC
InChIInChI=1S/C20H19FN4OS.C3H8/c1-10(26)9-16-19-24-23-13(4)25(19)20-17(11(2)12(3)27-20)18(22-16)14-5-7-15(21)8-6-14;1-3-2/h5-8,16H,9H2,1-4H3;3H2,1-2H3/t16-;/m0./s1
InChIKeyNYNULXILZXFLBB-NTISSMGPSA-N
XLogP5.68
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 68546793
methyl 2-[(9S)-7-[4-(2,4-difluorophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91315393
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylacetamide
CID 19704975
1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one
CID 78051166
methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one;methane
CID 165066753
methyl 2-[(9S)-7-[4-(4-methoxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91161218
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;ethane
CID 163299599
ethyl 2-[(9S)-4,5,13-trimethyl-7-(4-pyrimidin-5-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90913817
(9R)-7-(4-chlorophenyl)-9-ethyl-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171650365
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-hydroxyethyl)acetamide
CID 19704974
6-hydroxyhexyl 2-[4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 163722802

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane?
The IUPAC name of 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane (CID 145261812) is 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane.
What is the SMILES notation for 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane?
The canonical SMILES for 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane is CC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CCC.
What is the InChIKey of 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane?
The InChIKey is NYNULXILZXFLBB-NTISSMGPSA-N. The full InChI is InChI=1S/C20H19FN4OS.C3H8/c1-10(26)9-16-19-24-23-13(4)25(19)20-17(11(2)12(3)27-20)18(22-16)14-5-7-15(21)8-6-14;1-3-2/h5-8,16H,9H2,1-4H3;3H2,1-2H3/t16-;/m0./s1.
What are the key properties of 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane?
1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane has a molecular weight of 426.56 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane is sourced from PubChem (CID 145261812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).