4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol

C34H37F2N5O2 — CID 167168666

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 167168666) has the molecular formula C34H37F2N5O2 and a molecular weight of 585.70 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
• PubChem CID: 167168666
• Molecular Formula: C34H37F2N5O2
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.29
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
• SMILES: Oc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CCCCC5)CC4)nc3c2F)c2cc(F)ccc2c1
• InChI: InChI=1S/C34H37F2N5O2/c35-22-5-4-21-14-25(42)16-29(28(21)15-22)26-8-9-27-31(30(26)36)38-33(39-32(27)41-17-23-6-7-24(18-41)37-23)43-20-34(10-11-34)19-40-12-2-1-3-13-40/h4-5,8-9,14-16,23-24,37,42H,1-3,6-7,10-13,17-20H2
• InChIKey: JWMIXZLJVFDIFC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol (CID 167168666) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol is Oc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CCCCC5)CC4)nc3c2F)c2cc(F)ccc2c1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol?

The InChIKey is JWMIXZLJVFDIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N5O2/c35-22-5-4-21-14-25(42)16-29(28(21)15-22)26-8-9-27-31(30(26)36)38-33(39-32(27)41-17-23-6-7-24(18-41)37-23)43-20-34(10-11-34)19-40-12-2-1-3-13-40/h4-5,8-9,14-16,23-24,37,42H,1-3,6-7,10-13,17-20H2.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 585.70 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167168666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).