4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol

C33H35ClFN5O2 — CID 165123765

About 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 165123765) has the molecular formula C33H35ClFN5O2 and a molecular weight of 588.13 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 165123765
• Molecular Formula: C33H35ClFN5O2
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.25
• IUPAC Name: 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2c(Cl)cc3c(N4CCC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C33H35ClFN5O2/c34-27-17-26-30(29(35)28(27)25-16-23(41)15-20-5-1-2-6-24(20)25)37-32(42-19-33-10-3-12-40(33)13-4-11-33)38-31(26)39-14-9-21-7-8-22(18-39)36-21/h1-2,5-6,15-17,21-22,36,41H,3-4,7-14,18-19H2
• InChIKey: ZNRMFOAMJKZRKT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.13
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol (CID 165123765) is 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2c(Cl)cc3c(N4CCC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is ZNRMFOAMJKZRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O2/c34-27-17-26-30(29(35)28(27)25-16-23(41)15-20-5-1-2-6-24(20)25)37-32(42-19-33-10-3-12-40(33)13-4-11-33)38-31(26)39-14-9-21-7-8-22(18-39)36-21/h1-2,5-6,15-17,21-22,36,41H,3-4,7-14,18-19H2.

What are the key properties of 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 588.13 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 165123765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).