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

C28H29F3N6O — CID 167400390

About 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(5-fluoro-1H-indol-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-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (PubChem CID 167400390) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(5-fluoro-1H-indol-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-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
• PubChem CID: 167400390
• Molecular Formula: C28H29F3N6O
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(5-fluoro-1H-indol-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(-c3c[nH]c4ccc(F)cc34)c(F)c2n1
• InChI: InChI=1S/C28H29F3N6O/c1-36-8-2-3-18(36)14-38-28-34-26-20(27(35-28)37-12-16-5-6-17(13-37)33-16)10-22(30)24(25(26)31)21-11-32-23-7-4-15(29)9-19(21)23/h4,7,9-11,16-18,32-33H,2-3,5-6,8,12-14H2,1H3/t16-,17+,18-/m0/s1
• InChIKey: GOQXROGTBHWAIY-KSZLIROESA-N
• XLogP: 4.61
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-fluoro-1H-indol-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-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (CID 167400390) is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(5-fluoro-1H-indol-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-(5-fluoro-1H-indol-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-(5-fluoro-1H-indol-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(-c3c[nH]c4ccc(F)cc34)c(F)c2n1.

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

The InChIKey is GOQXROGTBHWAIY-KSZLIROESA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-36-8-2-3-18(36)14-38-28-34-26-20(27(35-28)37-12-16-5-6-17(13-37)33-16)10-22(30)24(25(26)31)21-11-32-23-7-4-15(29)9-19(21)23/h4,7,9-11,16-18,32-33H,2-3,5-6,8,12-14H2,1H3/t16-,17+,18-/m0/s1.

What are the key properties of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(5-fluoro-1H-indol-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-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline has a molecular weight of 522.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is sourced from PubChem (CID 167400390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).