methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate

C31H28F5N7O3S — CID 175998407

About methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate

methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate (PubChem CID 175998407) has the molecular formula C31H28F5N7O3S and a molecular weight of 673.67 g/mol. Its IUPAC name is methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate
• PubChem CID: 175998407
• Molecular Formula: C31H28F5N7O3S
• Molecular Weight: 673.67 g/mol
• Exact Mass: 673.19
• IUPAC Name: methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate
• SMILES: COC(=O)N1CC(C)(COc2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C31H28F5N7O3S/c1-30(11-43(12-30)29(44)45-2)13-46-28-40-24-17(27(41-28)42-9-14-3-4-15(10-42)39-14)7-19(31(34,35)36)22(23(24)33)16-5-6-20(32)25-21(16)18(8-37)26(38)47-25/h5-7,14-15,39H,3-4,9-13,38H2,1-2H3
• InChIKey: FXPYHYAGIIVVLQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate?

The IUPAC name of methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate (CID 175998407) is methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate?

The canonical SMILES for methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate is COC(=O)N1CC(C)(COc2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate?

The InChIKey is FXPYHYAGIIVVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N7O3S/c1-30(11-43(12-30)29(44)45-2)13-46-28-40-24-17(27(41-28)42-9-14-3-4-15(10-42)39-14)7-19(31(34,35)36)22(23(24)33)16-5-6-20(32)25-21(16)18(8-37)26(38)47-25/h5-7,14-15,39H,3-4,9-13,38H2,1-2H3.

What are the key properties of methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate?

methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate has a molecular weight of 673.67 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 175998407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).