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]oxetane-3-carbonitrile

C29H22F5N7O2S — CID 176824928

About 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]oxetane-3-carbonitrile

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]oxetane-3-carbonitrile (PubChem CID 176824928) has the molecular formula C29H22F5N7O2S and a molecular weight of 627.60 g/mol. Its IUPAC name is 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]oxetane-3-carbonitrile.

Molecular Properties

• Compound Name: 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]oxetane-3-carbonitrile
• PubChem CID: 176824928
• Molecular Formula: C29H22F5N7O2S
• Molecular Weight: 627.60 g/mol
• Exact Mass: 627.15
• IUPAC Name: 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]oxetane-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(C#N)COC5)nc4c3F)c12
• InChI: InChI=1S/C29H22F5N7O2S/c30-19-4-3-15(20-17(6-35)25(37)44-24(19)20)21-18(29(32,33)34)5-16-23(22(21)31)39-27(43-12-28(9-36)10-42-11-28)40-26(16)41-7-13-1-2-14(8-41)38-13/h3-5,13-14,38H,1-2,7-8,10-12,37H2
• InChIKey: JGPSXAYYNGVUAY-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 133.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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]oxetane-3-carbonitrile?

The IUPAC name of 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]oxetane-3-carbonitrile (CID 176824928) is 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]oxetane-3-carbonitrile.

What is the SMILES notation for 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]oxetane-3-carbonitrile?

The canonical SMILES for 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]oxetane-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(C#N)COC5)nc4c3F)c12.

What is the InChIKey of 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]oxetane-3-carbonitrile?

The InChIKey is JGPSXAYYNGVUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N7O2S/c30-19-4-3-15(20-17(6-35)25(37)44-24(19)20)21-18(29(32,33)34)5-16-23(22(21)31)39-27(43-12-28(9-36)10-42-11-28)40-26(16)41-7-13-1-2-14(8-41)38-13/h3-5,13-14,38H,1-2,7-8,10-12,37H2.

What are the key properties of 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]oxetane-3-carbonitrile?

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]oxetane-3-carbonitrile has a molecular weight of 627.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]oxetane-3-carbonitrile is sourced from PubChem (CID 176824928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).