[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]oxymethoxymethyl 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

C40H27FN6O5S2 — CID 44612296

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]oxymethoxymethyl 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)OCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3F)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C40H27FN6O5S2/c1-5-25-16-29-37(53-25)31(24-12-8-7-9-13-24)44-22(3)35-33(42-18-46(29)35)39(48)51-20-50-21-52-40(49)34-36-23(4)45-32(27-14-10-11-15-28(27)41)38-30(47(36)19-43-34)17-26(6-2)54-38/h1-2,7-19,22-23H,20-21H2,3-4H3
InChIKeyJNQKPSVSRWVDLR-UHFFFAOYSA-N
MW754.83 g/mol
LogP7.05
Rot. Bonds8

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]oxymethoxymethyl 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]oxymethoxymethyl 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 44612296) has the molecular formula C40H27FN6O5S2 and a molecular weight of 754.83 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]oxymethoxymethyl 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]oxymethoxymethyl 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 CID44612296
Molecular FormulaC40H27FN6O5S2
Molecular Weight754.83 g/mol
Exact Mass754.15
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]oxymethoxymethyl 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)OCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3F)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C40H27FN6O5S2/c1-5-25-16-29-37(53-25)31(24-12-8-7-9-13-24)44-22(3)35-33(42-18-46(29)35)39(48)51-20-50-21-52-40(49)34-36-23(4)45-32(27-14-10-11-15-28(27)41)38-30(47(36)19-43-34)17-26(6-2)54-38/h1-2,7-19,22-23H,20-21H2,3-4H3
InChIKeyJNQKPSVSRWVDLR-UHFFFAOYSA-N
XLogP7.05
TPSA122.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

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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]oxymethoxymethyl 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]oxymethoxymethyl 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 44612296) 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]oxymethoxymethyl 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]oxymethoxymethyl 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]oxymethoxymethyl 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)OCOCOC(=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]oxymethoxymethyl 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 JNQKPSVSRWVDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27FN6O5S2/c1-5-25-16-29-37(53-25)31(24-12-8-7-9-13-24)44-22(3)35-33(42-18-46(29)35)39(48)51-20-50-21-52-40(49)34-36-23(4)45-32(27-14-10-11-15-28(27)41)38-30(47(36)19-43-34)17-26(6-2)54-38/h1-2,7-19,22-23H,20-21H2,3-4H3.
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]oxymethoxymethyl 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]oxymethoxymethyl 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 754.83 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 13 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]oxymethoxymethyl 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 44612296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).