tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate

C40H47F3N6O5 — CID 175854261

About tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate

tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate (PubChem CID 175854261) has the molecular formula C40H47F3N6O5 and a molecular weight of 748.85 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate
• PubChem CID: 175854261
• Molecular Formula: C40H47F3N6O5
• Molecular Weight: 748.85 g/mol
• Exact Mass: 748.36
• IUPAC Name: tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate
• SMILES: CC(C)(C)OC(=O)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/C40H47F3N6O5/c1-39(2,3)54-38(52)44-17-28(51)21-49-25-8-9-26(49)20-47(19-25)36-30-11-10-29(31-15-27(50)14-23-6-4-7-32(42)33(23)31)34(43)35(30)45-37(46-36)53-22-40-12-5-13-48(40)18-24(41)16-40/h4,6-7,10-11,14-15,24-26,28,50-51H,5,8-9,12-13,16-22H2,1-3H3,(H,44,52)/t24-,25-,26+,28-,40+/m1/s1
• InChIKey: DAMQSQSWNBFBQU-WEQXFKCWSA-N
• XLogP: 5.93
• TPSA: 123.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.85
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate (CID 175854261) is tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)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 tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate?

The InChIKey is DAMQSQSWNBFBQU-WEQXFKCWSA-N. The full InChI is InChI=1S/C40H47F3N6O5/c1-39(2,3)54-38(52)44-17-28(51)21-49-25-8-9-26(49)20-47(19-25)36-30-11-10-29(31-15-27(50)14-23-6-4-7-32(42)33(23)31)34(43)35(30)45-37(46-36)53-22-40-12-5-13-48(40)18-24(41)16-40/h4,6-7,10-11,14-15,24-26,28,50-51H,5,8-9,12-13,16-22H2,1-3H3,(H,44,52)/t24-,25-,26+,28-,40+/m1/s1.

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

tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate has a molecular weight of 748.85 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-[(1S,5R)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 175854261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).