(E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one

C39H42ClF2N7O3 — CID 175664106

About (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one

(E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 175664106) has the molecular formula C39H42ClF2N7O3 and a molecular weight of 730.26 g/mol. Its IUPAC name is (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one
• PubChem CID: 175664106
• Molecular Formula: C39H42ClF2N7O3
• Molecular Weight: 730.26 g/mol
• Exact Mass: 729.30
• IUPAC Name: (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one
• SMILES: O=C(/C=C/CN1CCOCC1)N1CC2(CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C2)C1
• InChI: InChI=1S/C39H42ClF2N7O3/c40-30-8-2-6-26-5-1-7-28(32(26)30)34-33(42)35-29(20-43-34)36(45-37(44-35)52-25-39-10-4-13-49(39)21-27(41)19-39)47-14-11-38(22-47)23-48(24-38)31(50)9-3-12-46-15-17-51-18-16-46/h1-3,5-9,20,27H,4,10-19,21-25H2/b9-3+/t27-,39+/m1/s1
• InChIKey: LPRXVMPSEAAIDK-SZRYGQKSSA-N
• XLogP: 5.52
• TPSA: 87.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.26
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one?

The IUPAC name of (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 175664106) is (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one.

What is the SMILES notation for (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one?

The canonical SMILES for (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one is O=C(/C=C/CN1CCOCC1)N1CC2(CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C2)C1.

What is the InChIKey of (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one?

The InChIKey is LPRXVMPSEAAIDK-SZRYGQKSSA-N. The full InChI is InChI=1S/C39H42ClF2N7O3/c40-30-8-2-6-26-5-1-7-28(32(26)30)34-33(42)35-29(20-43-34)36(45-37(44-35)52-25-39-10-4-13-49(39)21-27(41)19-39)47-14-11-38(22-47)23-48(24-38)31(50)9-3-12-46-15-17-51-18-16-46/h1-3,5-9,20,27H,4,10-19,21-25H2/b9-3+/t27-,39+/m1/s1.

What are the key properties of (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one?

(E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 730.26 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 175664106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).