[4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate

C41H29FN6O6S2 — CID 44612186

IUPAC[4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
SMILESC#Cc1cc2c(s1)C(c1ccccc1)=NC(C)c1c(C(=O)OCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3F)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C41H29FN6O6S2/c1-5-26-16-30-38(55-26)32(25-12-8-7-9-13-25)45-23(3)36-34(43-18-47(30)36)40(49)53-21-51-20-52-22-54-41(50)35-37-24(4)46-33(28-14-10-11-15-29(28)42)39-31(48(37)19-44-35)17-27(6-2)56-39/h1-2,7-19,23-24H,20-22H2,3-4H3
InChIKeyBETPGCMGOHOVDL-UHFFFAOYSA-N
MW784.85 g/mol
LogP7.03
Rot. Bonds10

About [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate

[4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (PubChem CID 44612186) has the molecular formula C41H29FN6O6S2 and a molecular weight of 784.85 g/mol. Its IUPAC name is [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate.

Molecular Properties

Compound Name[4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
PubChem CID44612186
Molecular FormulaC41H29FN6O6S2
Molecular Weight784.85 g/mol
Exact Mass784.16
IUPAC Name[4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
SMILESC#Cc1cc2c(s1)C(c1ccccc1)=NC(C)c1c(C(=O)OCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3F)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C41H29FN6O6S2/c1-5-26-16-30-38(55-26)32(25-12-8-7-9-13-25)45-23(3)36-34(43-18-47(30)36)40(49)53-21-51-20-52-22-54-41(50)35-37-24(4)46-33(28-14-10-11-15-29(28)42)39-31(48(37)19-44-35)17-27(6-2)56-39/h1-2,7-19,23-24H,20-22H2,3-4H3
InChIKeyBETPGCMGOHOVDL-UHFFFAOYSA-N
XLogP7.03
TPSA131.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?
The IUPAC name of [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (CID 44612186) is [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate.
What is the SMILES notation for [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?
The canonical SMILES for [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate is C#Cc1cc2c(s1)C(c1ccccc1)=NC(C)c1c(C(=O)OCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3F)c3sc(C#C)cc3-4)ncn1-2.
What is the InChIKey of [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?
The InChIKey is BETPGCMGOHOVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29FN6O6S2/c1-5-26-16-30-38(55-26)32(25-12-8-7-9-13-25)45-23(3)36-34(43-18-47(30)36)40(49)53-21-51-20-52-22-54-41(50)35-37-24(4)46-33(28-14-10-11-15-29(28)42)39-31(48(37)19-44-35)17-27(6-2)56-39/h1-2,7-19,23-24H,20-22H2,3-4H3.
What are the key properties of [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?
[4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate has a molecular weight of 784.85 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethynyl-7-(2-fluorophenyl)-9-methyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carbonyl]oxymethoxymethoxymethyl 4-ethynyl-9-methyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate is sourced from PubChem (CID 44612186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).