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

C29H32ClFN6O2 — CID 167399988

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

6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (PubChem CID 167399988) has the molecular formula C29H32ClFN6O2 and a molecular weight of 551.07 g/mol. Its IUPAC name is 6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

Molecular Properties

• Compound Name: 6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
• PubChem CID: 167399988
• Molecular Formula: C29H32ClFN6O2
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.23
• IUPAC Name: 6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
• SMILES: COc1ccc2[nH]cc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C)nc4c3F)c2c1
• InChI: InChI=1S/C29H32ClFN6O2/c1-36-9-3-4-18(36)15-39-29-34-27-21(28(35-29)37-13-16-5-6-17(14-37)33-16)11-23(30)25(26(27)31)22-12-32-24-8-7-19(38-2)10-20(22)24/h7-8,10-12,16-18,32-33H,3-6,9,13-15H2,1-2H3/t16-,17+,18-/m0/s1
• InChIKey: ZDHQOGPBAKXSHE-KSZLIROESA-N
• XLogP: 4.99
• TPSA: 78.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (CID 167399988) is 6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

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

The canonical SMILES for 6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is COc1ccc2[nH]cc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C)nc4c3F)c2c1.

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

The InChIKey is ZDHQOGPBAKXSHE-KSZLIROESA-N. The full InChI is InChI=1S/C29H32ClFN6O2/c1-36-9-3-4-18(36)15-39-29-34-27-21(28(35-29)37-13-16-5-6-17(14-37)33-16)11-23(30)25(26(27)31)22-12-32-24-8-7-19(38-2)10-20(22)24/h7-8,10-12,16-18,32-33H,3-6,9,13-15H2,1-2H3/t16-,17+,18-/m0/s1.

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

6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline has a molecular weight of 551.07 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(5-methoxy-1H-indol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is sourced from PubChem (CID 167399988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).