4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C29H33F2N7OS — CID 166102930

About 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 166102930) has the molecular formula C29H33F2N7OS and a molecular weight of 565.69 g/mol. Its IUPAC name is 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 166102930
• Molecular Formula: C29H33F2N7OS
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Cc1cc2c(N3CCCNCC3)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1ccc(F)c2sc(N)nc12
• InChI: InChI=1S/C29H33F2N7OS/c1-17-15-19-23(22(31)21(17)18-5-6-20(30)25-24(18)34-27(32)40-25)35-28(36-26(19)37-11-4-9-33-10-14-37)39-16-29-7-2-12-38(29)13-3-8-29/h5-6,15,33H,2-4,7-14,16H2,1H3,(H2,32,34)
• InChIKey: FNKKLTUHNPFPNS-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 166102930) is 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Cc1cc2c(N3CCCNCC3)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1ccc(F)c2sc(N)nc12.

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

The InChIKey is FNKKLTUHNPFPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7OS/c1-17-15-19-23(22(31)21(17)18-5-6-20(30)25-24(18)34-27(32)40-25)35-28(36-26(19)37-11-4-9-33-10-14-37)39-16-29-7-2-12-38(29)13-3-8-29/h5-6,15,33H,2-4,7-14,16H2,1H3,(H2,32,34).

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

4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 565.69 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166102930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).