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]-4-piperidin-1-ylbutan-1-one

C41H49FN6O3 — CID 162766664

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]-4-piperidin-1-ylbutan-1-one

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]-4-piperidin-1-ylbutan-1-one (PubChem CID 162766664) has the molecular formula C41H49FN6O3 and a molecular weight of 692.88 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]-4-piperidin-1-ylbutan-1-one.

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]-4-piperidin-1-ylbutan-1-one
• PubChem CID: 162766664
• Molecular Formula: C41H49FN6O3
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.39
• 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]-4-piperidin-1-ylbutan-1-one
• SMILES: O=C(CCCN1CCCCC1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
• InChI: InChI=1S/C41H49FN6O3/c42-37-33(35-24-31(49)23-28-9-2-3-10-32(28)35)14-15-34-38(37)43-40(51-27-41-16-7-21-47(41)22-8-17-41)44-39(34)46-25-29-12-13-30(26-46)48(29)36(50)11-6-20-45-18-4-1-5-19-45/h2-3,9-10,14-15,23-24,29-30,49H,1,4-8,11-13,16-22,25-27H2
• InChIKey: RSTRZFGLRFVUPN-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
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]-4-piperidin-1-ylbutan-1-one?

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]-4-piperidin-1-ylbutan-1-one (CID 162766664) 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]-4-piperidin-1-ylbutan-1-one.

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]-4-piperidin-1-ylbutan-1-one?

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]-4-piperidin-1-ylbutan-1-one is O=C(CCCN1CCCCC1)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]-4-piperidin-1-ylbutan-1-one?

The InChIKey is RSTRZFGLRFVUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN6O3/c42-37-33(35-24-31(49)23-28-9-2-3-10-32(28)35)14-15-34-38(37)43-40(51-27-41-16-7-21-47(41)22-8-17-41)44-39(34)46-25-29-12-13-30(26-46)48(29)36(50)11-6-20-45-18-4-1-5-19-45/h2-3,9-10,14-15,23-24,29-30,49H,1,4-8,11-13,16-22,25-27H2.

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]-4-piperidin-1-ylbutan-1-one?

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]-4-piperidin-1-ylbutan-1-one has a molecular weight of 692.88 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 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]-4-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 162766664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).