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

C33H36F2N6O — CID 167399857

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

7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline (PubChem CID 167399857) has the molecular formula C33H36F2N6O and a molecular weight of 570.69 g/mol. Its IUPAC name is 7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline.

Molecular Properties

• Compound Name: 7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline
• PubChem CID: 167399857
• Molecular Formula: C33H36F2N6O
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.29
• IUPAC Name: 7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline
• SMILES: Fc1cc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1c[nH]c2cccc(C3CC3)c12
• InChI: InChI=1S/C33H36F2N6O/c34-25-14-23-30(29(35)28(25)24-15-36-26-5-1-4-22(27(24)26)19-6-7-19)38-32(42-18-33-10-2-12-41(33)13-3-11-33)39-31(23)40-16-20-8-9-21(17-40)37-20/h1,4-5,14-15,19-21,36-37H,2-3,6-13,16-18H2/t20-,21+
• InChIKey: NROKBPVAJWPGGA-OYRHEFFESA-N
• XLogP: 5.88
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline (CID 167399857) is 7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline.

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

The canonical SMILES for 7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline is Fc1cc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1c[nH]c2cccc(C3CC3)c12.

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

The InChIKey is NROKBPVAJWPGGA-OYRHEFFESA-N. The full InChI is InChI=1S/C33H36F2N6O/c34-25-14-23-30(29(35)28(25)24-15-36-26-5-1-4-22(27(24)26)19-6-7-19)38-32(42-18-33-10-2-12-41(33)13-3-11-33)39-31(23)40-16-20-8-9-21(17-40)37-20/h1,4-5,14-15,19-21,36-37H,2-3,6-13,16-18H2/t20-,21+.

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

7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline has a molecular weight of 570.69 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-cyclopropyl-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline is sourced from PubChem (CID 167399857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).