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

C30H38BrFN4O2 — CID 169146017

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

4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (PubChem CID 169146017) has the molecular formula C30H38BrFN4O2 and a molecular weight of 585.56 g/mol. Its IUPAC name is 4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

Molecular Properties

• Compound Name: 4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• PubChem CID: 169146017
• Molecular Formula: C30H38BrFN4O2
• Molecular Weight: 585.56 g/mol
• Exact Mass: 584.22
• IUPAC Name: 4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• SMILES: F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(CCCc4ccc(Br)cc42)C3)C1
• InChI: InChI=1S/C30H38BrFN4O2/c31-22-9-8-21-7-5-11-30(25(21)15-22)17-26-24(19-38-30)27(35-12-3-1-2-4-13-35)34-28(33-26)37-20-29-10-6-14-36(29)18-23(32)16-29/h8-9,15,23H,1-7,10-14,16-20H2/t23-,29+,30?/m1/s1
• InChIKey: RRZFFDSBNNQCES-PEWRRZDISA-N
• XLogP: 5.88
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (CID 169146017) is 4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

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

The canonical SMILES for 4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(CCCc4ccc(Br)cc42)C3)C1.

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

The InChIKey is RRZFFDSBNNQCES-PEWRRZDISA-N. The full InChI is InChI=1S/C30H38BrFN4O2/c31-22-9-8-21-7-5-11-30(25(21)15-22)17-26-24(19-38-30)27(35-12-3-1-2-4-13-35)34-28(33-26)37-20-29-10-6-14-36(29)18-23(32)16-29/h8-9,15,23H,1-7,10-14,16-20H2/t23-,29+,30?/m1/s1.

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

4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] has a molecular weight of 585.56 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(azepan-1-yl)-6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is sourced from PubChem (CID 169146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).