1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone

C37H38FN7O3 — CID 167399868

About 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone

1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone (PubChem CID 167399868) has the molecular formula C37H38FN7O3 and a molecular weight of 647.76 g/mol. Its IUPAC name is 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone
• PubChem CID: 167399868
• Molecular Formula: C37H38FN7O3
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.30
• IUPAC Name: 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone
• SMILES: O=C(Cc1cnc[nH]1)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
• InChI: InChI=1S/C37H38FN7O3/c38-33-29(31-17-27(46)15-23-5-1-2-6-28(23)31)9-10-30-34(33)41-36(48-21-37-11-3-13-44(37)14-4-12-37)42-35(30)43-19-25-7-8-26(20-43)45(25)32(47)16-24-18-39-22-40-24/h1-2,5-6,9-10,15,17-18,22,25-26,46H,3-4,7-8,11-14,16,19-21H2,(H,39,40)/t25-,26+
• InChIKey: RZIGFQPGGWSYNT-WMPKNSHKSA-N
• XLogP: 5.45
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone?

The IUPAC name of 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone (CID 167399868) is 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone.

What is the SMILES notation for 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone?

The canonical SMILES for 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone is O=C(Cc1cnc[nH]1)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2.

What is the InChIKey of 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone?

The InChIKey is RZIGFQPGGWSYNT-WMPKNSHKSA-N. The full InChI is InChI=1S/C37H38FN7O3/c38-33-29(31-17-27(46)15-23-5-1-2-6-28(23)31)9-10-30-34(33)41-36(48-21-37-11-3-13-44(37)14-4-12-37)42-35(30)43-19-25-7-8-26(20-43)45(25)32(47)16-24-18-39-22-40-24/h1-2,5-6,9-10,15,17-18,22,25-26,46H,3-4,7-8,11-14,16,19-21H2,(H,39,40)/t25-,26+.

What are the key properties of 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone?

1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone has a molecular weight of 647.76 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-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-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 167399868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).