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

C28H30ClFN6O — CID 162765798

About 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline

7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (PubChem CID 162765798) has the molecular formula C28H30ClFN6O and a molecular weight of 521.04 g/mol. Its IUPAC name is 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

Molecular Properties

• Compound Name: 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
• PubChem CID: 162765798
• Molecular Formula: C28H30ClFN6O
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.22
• IUPAC Name: 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3c[nH]c4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C28H30ClFN6O/c1-35-11-3-4-18(35)15-37-28-33-26-20(27(34-28)36-13-16-7-8-17(14-36)32-16)10-9-19(25(26)30)21-12-31-23-6-2-5-22(29)24(21)23/h2,5-6,9-10,12,16-18,31-32H,3-4,7-8,11,13-15H2,1H3/t16?,17?,18-/m0/s1
• InChIKey: UBDXVIMFWVLLCT-ABHNRTSZSA-N
• XLogP: 4.98
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?

The IUPAC name of 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (CID 162765798) is 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

What is the SMILES notation for 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?

The canonical SMILES for 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3c[nH]c4cccc(Cl)c34)c(F)c2n1.

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

The InChIKey is UBDXVIMFWVLLCT-ABHNRTSZSA-N. The full InChI is InChI=1S/C28H30ClFN6O/c1-35-11-3-4-18(35)15-37-28-33-26-20(27(34-28)36-13-16-7-8-17(14-36)32-16)10-9-19(25(26)30)21-12-31-23-6-2-5-22(29)24(21)23/h2,5-6,9-10,12,16-18,31-32H,3-4,7-8,11,13-15H2,1H3/t16?,17?,18-/m0/s1.

What are the key properties of 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?

7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline has a molecular weight of 521.04 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is sourced from PubChem (CID 162765798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).