methyl 2-[(9S)-7-[4-(3-fluorophenyl)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

C26H23FN4O2S — CID 91184375

IUPACmethyl 2-[(9S)-7-[4-(3-fluorophenyl)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
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(F)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C26H23FN4O2S/c1-14-15(2)34-26-23(14)24(18-10-8-17(9-11-18)19-6-5-7-20(27)12-19)28-21(13-22(32)33-4)25-30-29-16(3)31(25)26/h5-12,21H,13H2,1-4H3/t21-/m0/s1
InChIKeyJDRAHTFSHVGFJQ-NRFANRHFSA-N
MW474.56 g/mol
LogP5.52
Rot. Bonds4

About methyl 2-[(9S)-7-[4-(3-fluorophenyl)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

methyl 2-[(9S)-7-[4-(3-fluorophenyl)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 (PubChem CID 91184375) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-(3-fluorophenyl)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.

Molecular Properties

Compound Namemethyl 2-[(9S)-7-[4-(3-fluorophenyl)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
PubChem CID91184375
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Namemethyl 2-[(9S)-7-[4-(3-fluorophenyl)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
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(F)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C26H23FN4O2S/c1-14-15(2)34-26-23(14)24(18-10-8-17(9-11-18)19-6-5-7-20(27)12-19)28-21(13-22(32)33-4)25-30-29-16(3)31(25)26/h5-12,21H,13H2,1-4H3/t21-/m0/s1
InChIKeyJDRAHTFSHVGFJQ-NRFANRHFSA-N
XLogP5.52
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(9S)-7-[4-(3-fluorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-(3-fluorophenyl)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?
The IUPAC name of methyl 2-[(9S)-7-[4-(3-fluorophenyl)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 91184375) is methyl 2-[(9S)-7-[4-(3-fluorophenyl)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.
What is the SMILES notation for methyl 2-[(9S)-7-[4-(3-fluorophenyl)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?
The canonical SMILES for methyl 2-[(9S)-7-[4-(3-fluorophenyl)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 is COC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(F)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-7-[4-(3-fluorophenyl)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?
The InChIKey is JDRAHTFSHVGFJQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-14-15(2)34-26-23(14)24(18-10-8-17(9-11-18)19-6-5-7-20(27)12-19)28-21(13-22(32)33-4)25-30-29-16(3)31(25)26/h5-12,21H,13H2,1-4H3/t21-/m0/s1.
What are the key properties of methyl 2-[(9S)-7-[4-(3-fluorophenyl)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?
methyl 2-[(9S)-7-[4-(3-fluorophenyl)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 has a molecular weight of 474.56 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-[4-(3-fluorophenyl)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 is sourced from PubChem (CID 91184375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).