4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C25H24F2N6OS — CID 167162017

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 167162017) has the molecular formula C25H24F2N6OS and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 167162017
• Molecular Formula: C25H24F2N6OS
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.17
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: C=C(C)c1cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c(F)c1-c1ccc(F)c2sc(N)nc12
• InChI: InChI=1S/C25H24F2N6OS/c1-11(2)15-8-16-20(19(27)18(15)14-6-7-17(26)22-21(14)30-24(28)35-22)31-25(34-3)32-23(16)33-9-12-4-5-13(10-33)29-12/h6-8,12-13,29H,1,4-5,9-10H2,2-3H3,(H2,28,30)
• InChIKey: MUSFQIWTRRZZEQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 167162017) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is C=C(C)c1cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c(F)c1-c1ccc(F)c2sc(N)nc12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is MUSFQIWTRRZZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6OS/c1-11(2)15-8-16-20(19(27)18(15)14-6-7-17(26)22-21(14)30-24(28)35-22)31-25(34-3)32-23(16)33-9-12-4-5-13(10-33)29-12/h6-8,12-13,29H,1,4-5,9-10H2,2-3H3,(H2,28,30).

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 494.57 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167162017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).