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

C32H33ClFN5O3 — CID 175961530

About 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 175961530) has the molecular formula C32H33ClFN5O3 and a molecular weight of 590.10 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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 175961530
• Molecular Formula: C32H33ClFN5O3
• Molecular Weight: 590.10 g/mol
• Exact Mass: 589.23
• IUPAC Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCN4C5CCC4COC5)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C32H33ClFN5O3/c33-27-13-26-30(29(34)28(27)25-12-23(40)11-18-3-1-2-4-24(18)25)36-32(37-31(26)38-14-19-5-6-20(15-38)35-19)42-10-9-39-21-7-8-22(39)17-41-16-21/h1-4,11-13,19-22,35,40H,5-10,14-17H2/t19-,20+,21?,22?
• InChIKey: QOEZDQSVOUXZLZ-FDRBHKFBSA-N
• XLogP: 5.13
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.10
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol (CID 175961530) is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCN4C5CCC4COC5)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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is QOEZDQSVOUXZLZ-FDRBHKFBSA-N. The full InChI is InChI=1S/C32H33ClFN5O3/c33-27-13-26-30(29(34)28(27)25-12-23(40)11-18-3-1-2-4-24(18)25)36-32(37-31(26)38-14-19-5-6-20(15-38)35-19)42-10-9-39-21-7-8-22(39)17-41-16-21/h1-4,11-13,19-22,35,40H,5-10,14-17H2/t19-,20+,21?,22?.

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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 590.10 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175961530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).