1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one

C28H28ClF2N7O2S — CID 164878526

About 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one

1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one (PubChem CID 164878526) has the molecular formula C28H28ClF2N7O2S and a molecular weight of 600.10 g/mol. Its IUPAC name is 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one
• PubChem CID: 164878526
• Molecular Formula: C28H28ClF2N7O2S
• Molecular Weight: 600.10 g/mol
• Exact Mass: 599.17
• IUPAC Name: 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(N5CCNC(=O)CC5)nc(OCC56CCCN5CCC6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C28H28ClF2N7O2S/c29-17-13-16-22(21(31)20(17)15-3-4-18(30)24-23(15)34-26(32)41-24)35-27(36-25(16)37-11-5-19(39)33-8-12-37)40-14-28-6-1-9-38(28)10-2-7-28/h3-4,13H,1-2,5-12,14H2,(H2,32,34)(H,33,39)
• InChIKey: NYBRBEAALZSQFG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.10
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one?

The IUPAC name of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one (CID 164878526) is 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one is Nc1nc2c(-c3c(Cl)cc4c(N5CCNC(=O)CC5)nc(OCC56CCCN5CCC6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one?

The InChIKey is NYBRBEAALZSQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O2S/c29-17-13-16-22(21(31)20(17)15-3-4-18(30)24-23(15)34-26(32)41-24)35-27(36-25(16)37-11-5-19(39)33-8-12-37)40-14-28-6-1-9-38(28)10-2-7-28/h3-4,13H,1-2,5-12,14H2,(H2,32,34)(H,33,39).

What are the key properties of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one?

1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one has a molecular weight of 600.10 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 164878526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).