4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline

C29H32F2N6O — CID 167400338

About 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (PubChem CID 167400338) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

Molecular Properties

• Compound Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
• PubChem CID: 167400338
• Molecular Formula: C29H32F2N6O
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.26
• IUPAC Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
• SMILES: CN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(F)c(-c3cn(C)c4ccccc34)c(F)c2n1
• InChI: InChI=1S/C29H32F2N6O/c1-35-11-5-6-19(35)16-38-29-33-27-21(28(34-29)37-13-17-9-10-18(14-37)32-17)12-23(30)25(26(27)31)22-15-36(2)24-8-4-3-7-20(22)24/h3-4,7-8,12,15,17-19,32H,5-6,9-11,13-14,16H2,1-2H3/t17-,18+,19-/m0/s1
• InChIKey: XAIZZBKTCJXLFU-OTWHNJEPSA-N
• XLogP: 4.48
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?

The IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (CID 167400338) is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

What is the SMILES notation for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?

The canonical SMILES for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is CN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(F)c(-c3cn(C)c4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?

The InChIKey is XAIZZBKTCJXLFU-OTWHNJEPSA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-35-11-5-6-19(35)16-38-29-33-27-21(28(34-29)37-13-17-9-10-18(14-37)32-17)12-23(30)25(26(27)31)22-15-36(2)24-8-4-3-7-20(22)24/h3-4,7-8,12,15,17-19,32H,5-6,9-11,13-14,16H2,1-2H3/t17-,18+,19-/m0/s1.

What are the key properties of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline has a molecular weight of 518.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is sourced from PubChem (CID 167400338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).