4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline

C33H39FN6O2 — CID 162765786

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline (PubChem CID 162765786) has the molecular formula C33H39FN6O2 and a molecular weight of 570.71 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline
• PubChem CID: 162765786
• Molecular Formula: C33H39FN6O2
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.31
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline
• SMILES: COCCc1cccc2[nH]cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H39FN6O2/c1-41-16-11-21-5-2-6-27-28(21)26(17-35-27)24-9-10-25-30(29(24)34)37-32(42-20-33-12-3-14-40(33)15-4-13-33)38-31(25)39-18-22-7-8-23(19-39)36-22/h2,5-6,9-10,17,22-23,35-36H,3-4,7-8,11-16,18-20H2,1H3
• InChIKey: UVMKUDMAPVDZRN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 78.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline (CID 162765786) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline is COCCc1cccc2[nH]cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline?

The InChIKey is UVMKUDMAPVDZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O2/c1-41-16-11-21-5-2-6-27-28(21)26(17-35-27)24-9-10-25-30(29(24)34)37-32(42-20-33-12-3-14-40(33)15-4-13-33)38-31(25)39-18-22-7-8-23(19-39)36-22/h2,5-6,9-10,17,22-23,35-36H,3-4,7-8,11-16,18-20H2,1H3.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline has a molecular weight of 570.71 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(2-methoxyethyl)-1H-indol-3-yl]quinazoline is sourced from PubChem (CID 162765786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).