tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate

C34H46FN5O6 — CID 171641054

About tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate

tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate (PubChem CID 171641054) has the molecular formula C34H46FN5O6 and a molecular weight of 639.77 g/mol. Its IUPAC name is tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate
• PubChem CID: 171641054
• Molecular Formula: C34H46FN5O6
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.34
• IUPAC Name: tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate
• SMILES: CC1OCC2(Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3CO2)c2cc(NC(=O)OC(C)(C)C)ccc21
• InChI: InChI=1S/C34H46FN5O6/c1-22-25-8-7-24(36-31(41)46-32(2,3)4)15-27(25)34(21-43-22)17-28-26(19-45-34)29(39-10-6-13-42-14-12-39)38-30(37-28)44-20-33-9-5-11-40(33)18-23(35)16-33/h7-8,15,22-23H,5-6,9-14,16-21H2,1-4H3,(H,36,41)/t22?,23-,33+,34?/m1/s1
• InChIKey: TTXJKVIAZPCNIB-KOYLSPMPSA-N
• XLogP: 5.06
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate (CID 171641054) is tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate is CC1OCC2(Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3CO2)c2cc(NC(=O)OC(C)(C)C)ccc21.

What is the InChIKey of tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate?

The InChIKey is TTXJKVIAZPCNIB-KOYLSPMPSA-N. The full InChI is InChI=1S/C34H46FN5O6/c1-22-25-8-7-24(36-31(41)46-32(2,3)4)15-27(25)34(21-43-22)17-28-26(19-45-34)29(39-10-6-13-42-14-12-39)38-30(37-28)44-20-33-9-5-11-40(33)18-23(35)16-33/h7-8,15,22-23H,5-6,9-14,16-21H2,1-4H3,(H,36,41)/t22?,23-,33+,34?/m1/s1.

What are the key properties of tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate?

tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate has a molecular weight of 639.77 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate is sourced from PubChem (CID 171641054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).