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

C30H32F2N6O — CID 162766215

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline (PubChem CID 162766215) has the molecular formula C30H32F2N6O and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline
• PubChem CID: 162766215
• Molecular Formula: C30H32F2N6O
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline
• SMILES: Fc1cc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C30H32F2N6O/c31-23-13-21-27(26(32)25(23)22-14-33-24-6-2-1-5-20(22)24)35-29(39-17-30-9-3-11-38(30)12-4-10-30)36-28(21)37-15-18-7-8-19(16-37)34-18/h1-2,5-6,13-14,18-19,33-34H,3-4,7-12,15-17H2
• InChIKey: KQGNACUQNDFXFB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.00
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)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline (CID 162766215) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline.

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

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline is Fc1cc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1c[nH]c2ccccc12.

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

The InChIKey is KQGNACUQNDFXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O/c31-23-13-21-27(26(32)25(23)22-14-33-24-6-2-1-5-20(22)24)35-29(39-17-30-9-3-11-38(30)12-4-10-30)36-28(21)37-15-18-7-8-19(16-37)34-18/h1-2,5-6,13-14,18-19,33-34H,3-4,7-12,15-17H2.

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline has a molecular weight of 530.62 g/mol, XLogP of 5.00, 5 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)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(1H-indol-3-yl)quinazoline is sourced from PubChem (CID 162766215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).