1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol

C31H33ClFN5O3 — CID 165123936

About 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol

1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol (PubChem CID 165123936) has the molecular formula C31H33ClFN5O3 and a molecular weight of 578.09 g/mol. Its IUPAC name is 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol
• PubChem CID: 165123936
• Molecular Formula: C31H33ClFN5O3
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.23
• IUPAC Name: 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol
• SMILES: Oc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCCN4CCC(O)CC4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C31H33ClFN5O3/c32-26-15-25-29(28(33)27(26)24-14-22(40)13-18-3-1-2-4-23(18)24)35-31(41-12-11-37-9-7-21(39)8-10-37)36-30(25)38-16-19-5-6-20(17-38)34-19/h1-4,13-15,19-21,34,39-40H,5-12,16-17H2
• InChIKey: TUYNMOSBORGAIE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 93.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol?

The IUPAC name of 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol (CID 165123936) is 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol.

What is the SMILES notation for 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol?

The canonical SMILES for 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol is Oc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCCN4CCC(O)CC4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol?

The InChIKey is TUYNMOSBORGAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O3/c32-26-15-25-29(28(33)27(26)24-14-22(40)13-18-3-1-2-4-23(18)24)35-31(41-12-11-37-9-7-21(39)8-10-37)36-30(25)38-16-19-5-6-20(17-38)34-19/h1-4,13-15,19-21,34,39-40H,5-12,16-17H2.

What are the key properties of 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol?

1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol has a molecular weight of 578.09 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol is sourced from PubChem (CID 165123936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).