4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol

C31H33ClFN5O2 — CID 175961507

About 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 175961507) has the molecular formula C31H33ClFN5O2 and a molecular weight of 562.09 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 175961507
• Molecular Formula: C31H33ClFN5O2
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.23
• IUPAC Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCN4CCCCC4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C31H33ClFN5O2/c32-26-16-25-29(28(33)27(26)24-15-22(39)14-19-6-2-3-7-23(19)24)35-31(40-13-12-37-10-4-1-5-11-37)36-30(25)38-17-20-8-9-21(18-38)34-20/h2-3,6-7,14-16,20-21,34,39H,1,4-5,8-13,17-18H2/t20-,21+
• InChIKey: JSTKRXVZXZBOCE-OYRHEFFESA-N
• XLogP: 5.75
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol (CID 175961507) is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCN4CCCCC4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is JSTKRXVZXZBOCE-OYRHEFFESA-N. The full InChI is InChI=1S/C31H33ClFN5O2/c32-26-16-25-29(28(33)27(26)24-15-22(39)14-19-6-2-3-7-23(19)24)35-31(40-13-12-37-10-4-1-5-11-37)36-30(25)38-17-20-8-9-21(18-38)34-20/h2-3,6-7,14-16,20-21,34,39H,1,4-5,8-13,17-18H2/t20-,21+.

What are the key properties of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 562.09 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175961507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).