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

C33H39FN6O — CID 162766272

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-propyl-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-propyl-1H-indol-3-yl)quinazoline (PubChem CID 162766272) has the molecular formula C33H39FN6O and a molecular weight of 554.71 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-propyl-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-propyl-1H-indol-3-yl)quinazoline
• PubChem CID: 162766272
• Molecular Formula: C33H39FN6O
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.32
• 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-propyl-1H-indol-3-yl)quinazoline
• SMILES: CCCc1cccc2[nH]cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H39FN6O/c1-2-6-21-7-3-8-27-28(21)26(17-35-27)24-11-12-25-30(29(24)34)37-32(41-20-33-13-4-15-40(33)16-5-14-33)38-31(25)39-18-22-9-10-23(19-39)36-22/h3,7-8,11-12,17,22-23,35-36H,2,4-6,9-10,13-16,18-20H2,1H3
• InChIKey: AEFFRQZMARCPFU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-propyl-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-propyl-1H-indol-3-yl)quinazoline (CID 162766272) 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-propyl-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-propyl-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-propyl-1H-indol-3-yl)quinazoline is CCCc1cccc2[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-propyl-1H-indol-3-yl)quinazoline?

The InChIKey is AEFFRQZMARCPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O/c1-2-6-21-7-3-8-27-28(21)26(17-35-27)24-11-12-25-30(29(24)34)37-32(41-20-33-13-4-15-40(33)16-5-14-33)38-31(25)39-18-22-9-10-23(19-39)36-22/h3,7-8,11-12,17,22-23,35-36H,2,4-6,9-10,13-16,18-20H2,1H3.

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-propyl-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-propyl-1H-indol-3-yl)quinazoline has a molecular weight of 554.71 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-propyl-1H-indol-3-yl)quinazoline is sourced from PubChem (CID 162766272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).