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

C41H40FN7O3 — CID 162766028

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

1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone (PubChem CID 162766028) has the molecular formula C41H40FN7O3 and a molecular weight of 697.82 g/mol. Its IUPAC name is 1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone
• PubChem CID: 162766028
• Molecular Formula: C41H40FN7O3
• Molecular Weight: 697.82 g/mol
• Exact Mass: 697.32
• IUPAC Name: 1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone
• SMILES: O=C(Cc1[nH]nc2ccccc12)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
• InChI: InChI=1S/C41H40FN7O3/c42-37-30(33-20-28(50)19-25-7-1-2-8-29(25)33)13-14-32-38(37)43-40(52-24-41-15-5-17-48(41)18-6-16-41)44-39(32)47-22-26-11-12-27(23-47)49(26)36(51)21-35-31-9-3-4-10-34(31)45-46-35/h1-4,7-10,13-14,19-20,26-27,50H,5-6,11-12,15-18,21-24H2,(H,45,46)
• InChIKey: SEQIGJPQKXTTNQ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.82
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone (CID 162766028) is 1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone.

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

The canonical SMILES for 1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone is O=C(Cc1[nH]nc2ccccc12)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2.

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

The InChIKey is SEQIGJPQKXTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN7O3/c42-37-30(33-20-28(50)19-25-7-1-2-8-29(25)33)13-14-32-38(37)43-40(52-24-41-15-5-17-48(41)18-6-16-41)44-39(32)47-22-26-11-12-27(23-47)49(26)36(51)21-35-31-9-3-4-10-34(31)45-46-35/h1-4,7-10,13-14,19-20,26-27,50H,5-6,11-12,15-18,21-24H2,(H,45,46).

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

1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone has a molecular weight of 697.82 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2H-indazol-3-yl)ethanone is sourced from PubChem (CID 162766028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).