3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile

C35H34F2N6O3 — CID 162766114

About 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile

3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile (PubChem CID 162766114) has the molecular formula C35H34F2N6O3 and a molecular weight of 624.69 g/mol. Its IUPAC name is 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
• PubChem CID: 162766114
• Molecular Formula: C35H34F2N6O3
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.27
• IUPAC Name: 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5cccc(F)c45)ccc13)C2
• InChI: InChI=1S/C35H34F2N6O3/c36-28-5-1-4-21-16-24(44)17-27(30(21)28)25-8-9-26-32(31(25)37)39-34(46-20-35-11-2-14-42(35)15-3-12-35)40-33(26)41-18-22-6-7-23(19-41)43(22)29(45)10-13-38/h1,4-5,8-9,16-17,22-23,44H,2-3,6-7,10-12,14-15,18-20H2
• InChIKey: MJDFPRDUJQTCIW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile (CID 162766114) is 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile is N#CCC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5cccc(F)c45)ccc13)C2.

What is the InChIKey of 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile?

The InChIKey is MJDFPRDUJQTCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O3/c36-28-5-1-4-21-16-24(44)17-27(30(21)28)25-8-9-26-32(31(25)37)39-34(46-20-35-11-2-14-42(35)15-3-12-35)40-33(26)41-18-22-6-7-23(19-41)43(22)29(45)10-13-38/h1,4-5,8-9,16-17,22-23,44H,2-3,6-7,10-12,14-15,18-20H2.

What are the key properties of 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile?

3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile has a molecular weight of 624.69 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile is sourced from PubChem (CID 162766114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).