1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile

C28H19ClF2N10O2S — CID 170571658

About 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile

1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 170571658) has the molecular formula C28H19ClF2N10O2S and a molecular weight of 633.04 g/mol. Its IUPAC name is 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile
• PubChem CID: 170571658
• Molecular Formula: C28H19ClF2N10O2S
• Molecular Weight: 633.04 g/mol
• Exact Mass: 632.11
• IUPAC Name: 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile
• SMILES: COc1nc(N2CCC3(CCN3C(=O)n3cnc(C#N)n3)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C28H19ClF2N10O2S/c1-43-26-36-22-14(8-16(29)20(21(22)31)13-2-3-17(30)23-19(13)15(9-32)24(34)44-23)25(37-26)39-6-4-28(11-39)5-7-40(28)27(42)41-12-35-18(10-33)38-41/h2-3,8,12H,4-7,11,34H2,1H3
• InChIKey: DLHSPJWEEDLKJL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 162.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.04
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile?

The IUPAC name of 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile (CID 170571658) is 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile.

What is the SMILES notation for 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile?

The canonical SMILES for 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile is COc1nc(N2CCC3(CCN3C(=O)n3cnc(C#N)n3)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile?

The InChIKey is DLHSPJWEEDLKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF2N10O2S/c1-43-26-36-22-14(8-16(29)20(21(22)31)13-2-3-17(30)23-19(13)15(9-32)24(34)44-23)25(37-26)39-6-4-28(11-39)5-7-40(28)27(42)41-12-35-18(10-33)38-41/h2-3,8,12H,4-7,11,34H2,1H3.

What are the key properties of 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile?

1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 633.04 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 170571658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).