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

C33H35F2N5O2 — CID 167168691

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 167168691) has the molecular formula C33H35F2N5O2 and a molecular weight of 571.67 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
• PubChem CID: 167168691
• Molecular Formula: C33H35F2N5O2
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.28
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
• SMILES: Oc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CCCC5)CC4)nc3c2F)c2cc(F)ccc2c1
• InChI: InChI=1S/C33H35F2N5O2/c34-21-4-3-20-13-24(41)15-28(27(20)14-21)25-7-8-26-30(29(25)35)37-32(38-31(26)40-16-22-5-6-23(17-40)36-22)42-19-33(9-10-33)18-39-11-1-2-12-39/h3-4,7-8,13-15,22-23,36,41H,1-2,5-6,9-12,16-19H2
• InChIKey: YWNNBSHGUPHFTI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.63
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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol (CID 167168691) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol is Oc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CCCC5)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-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol?

The InChIKey is YWNNBSHGUPHFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N5O2/c34-21-4-3-20-13-24(41)15-28(27(20)14-21)25-7-8-26-30(29(25)35)37-32(38-31(26)40-16-22-5-6-23(17-40)36-22)42-19-33(9-10-33)18-39-11-1-2-12-39/h3-4,7-8,13-15,22-23,36,41H,1-2,5-6,9-12,16-19H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 571.67 g/mol, XLogP of 5.63, 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-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167168691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).