4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol

C35H39F3N6O3 — CID 167400010

About 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol

4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol (PubChem CID 167400010) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
• PubChem CID: 167400010
• Molecular Formula: C35H39F3N6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• IUPAC Name: 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
• SMILES: NC[C@@H](O)CN1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5cccc(F)c45)ccc13)C2
• InChI: InChI=1S/C35H39F3N6O3/c36-21-13-35(9-2-10-43(35)15-21)19-47-34-40-32-27(33(41-34)42-16-22-5-6-23(17-42)44(22)18-25(46)14-39)8-7-26(31(32)38)28-12-24(45)11-20-3-1-4-29(37)30(20)28/h1,3-4,7-8,11-12,21-23,25,45-46H,2,5-6,9-10,13-19,39H2/t21-,22-,23+,25-,35+/m1/s1
• InChIKey: ZBXWCHXNLOOHGO-RTJBLPAISA-N
• XLogP: 4.36
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol (CID 167400010) is 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol is NC[C@@H](O)CN1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5cccc(F)c45)ccc13)C2.

What is the InChIKey of 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol?

The InChIKey is ZBXWCHXNLOOHGO-RTJBLPAISA-N. The full InChI is InChI=1S/C35H39F3N6O3/c36-21-13-35(9-2-10-43(35)15-21)19-47-34-40-32-27(33(41-34)42-16-22-5-6-23(17-42)44(22)18-25(46)14-39)8-7-26(31(32)38)28-12-24(45)11-20-3-1-4-29(37)30(20)28/h1,3-4,7-8,11-12,21-23,25,45-46H,2,5-6,9-10,13-19,39H2/t21-,22-,23+,25-,35+/m1/s1.

What are the key properties of 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol?

4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 648.73 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-8-[(2R)-3-amino-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 167400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).