tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C38H41FN4O4 — CID 170945707

About tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 170945707) has the molecular formula C38H41FN4O4 and a molecular weight of 636.77 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 170945707
• Molecular Formula: C38H41FN4O4
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.31
• IUPAC Name: tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2C=C(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4cc(-c5cc(O)cc6ccccc56)ccc34)CC1CC2
• InChI: InChI=1S/C38H41FN4O4/c1-37(2,3)47-36(45)43-27-10-11-28(43)16-25(15-27)34-31-12-9-24(32-19-29(44)17-23-7-4-5-8-30(23)32)18-33(31)40-35(41-34)46-22-38-13-6-14-42(38)21-26(39)20-38/h4-5,7-9,12,15,17-19,26-28,44H,6,10-11,13-14,16,20-22H2,1-3H3/t26-,27?,28?,38+/m1/s1
• InChIKey: AADGXQFEIMXJRO-UIXADGJASA-N
• XLogP: 7.67
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 170945707) is tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4cc(-c5cc(O)cc6ccccc56)ccc34)CC1CC2.

What is the InChIKey of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is AADGXQFEIMXJRO-UIXADGJASA-N. The full InChI is InChI=1S/C38H41FN4O4/c1-37(2,3)47-36(45)43-27-10-11-28(43)16-25(15-27)34-31-12-9-24(32-19-29(44)17-23-7-4-5-8-30(23)32)18-33(31)40-35(41-34)46-22-38-13-6-14-42(38)21-26(39)20-38/h4-5,7-9,12,15,17-19,26-28,44H,6,10-11,13-14,16,20-22H2,1-3H3/t26-,27?,28?,38+/m1/s1.

What are the key properties of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 636.77 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 170945707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).