4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]

C29H37FN4O3 — CID 169145934

About 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]

4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (PubChem CID 169145934) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

Molecular Properties

• Compound Name: 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• PubChem CID: 169145934
• Molecular Formula: C29H37FN4O3
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.28
• IUPAC Name: 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• SMILES: F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(COCc4ccccc42)C3)C1
• InChI: InChI=1S/C29H37FN4O3/c30-22-14-28(10-7-13-34(28)16-22)19-36-27-31-25-15-29(20-35-17-21-8-3-4-9-24(21)29)37-18-23(25)26(32-27)33-11-5-1-2-6-12-33/h3-4,8-9,22H,1-2,5-7,10-20H2/t22-,28+,29?/m1/s1
• InChIKey: ORIKTZIXWWQRJU-KJHGBPGWSA-N
• XLogP: 4.31
• TPSA: 59.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (CID 169145934) is 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

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

The canonical SMILES for 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(COCc4ccccc42)C3)C1.

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

The InChIKey is ORIKTZIXWWQRJU-KJHGBPGWSA-N. The full InChI is InChI=1S/C29H37FN4O3/c30-22-14-28(10-7-13-34(28)16-22)19-36-27-31-25-15-29(20-35-17-21-8-3-4-9-24(21)29)37-18-23(25)26(32-27)33-11-5-1-2-6-12-33/h3-4,8-9,22H,1-2,5-7,10-20H2/t22-,28+,29?/m1/s1.

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

4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] has a molecular weight of 508.64 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is sourced from PubChem (CID 169145934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).