2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one

C29H30ClF2N7O2S — CID 167161860

About 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one

2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one (PubChem CID 167161860) has the molecular formula C29H30ClF2N7O2S and a molecular weight of 614.12 g/mol. Its IUPAC name is 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one
• PubChem CID: 167161860
• Molecular Formula: C29H30ClF2N7O2S
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.18
• IUPAC Name: 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one
• SMILES: CC(Oc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C29H30ClF2N7O2S/c1-14(27(40)38-9-3-2-4-10-38)41-29-36-23-18(26(37-29)39-12-15-5-6-16(13-39)34-15)11-19(30)21(22(23)32)17-7-8-20(31)25-24(17)35-28(33)42-25/h7-8,11,14-16,34H,2-6,9-10,12-13H2,1H3,(H2,33,35)
• InChIKey: KUCYIMZIRRTOKE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one?

The IUPAC name of 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one (CID 167161860) is 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one.

What is the SMILES notation for 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one?

The canonical SMILES for 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one is CC(Oc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1)C(=O)N1CCCCC1.

What is the InChIKey of 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one?

The InChIKey is KUCYIMZIRRTOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N7O2S/c1-14(27(40)38-9-3-2-4-10-38)41-29-36-23-18(26(37-29)39-12-15-5-6-16(13-39)34-15)11-19(30)21(22(23)32)17-7-8-20(31)25-24(17)35-28(33)42-25/h7-8,11,14-16,34H,2-6,9-10,12-13H2,1H3,(H2,33,35).

What are the key properties of 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one?

2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one has a molecular weight of 614.12 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxy-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 167161860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).