(E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one

C40H38ClF3N8O3 — CID 171828455

About (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one

(E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 171828455) has the molecular formula C40H38ClF3N8O3 and a molecular weight of 771.24 g/mol. Its IUPAC name is (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one
• PubChem CID: 171828455
• Molecular Formula: C40H38ClF3N8O3
• Molecular Weight: 771.24 g/mol
• Exact Mass: 770.27
• IUPAC Name: (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(Cl)c56)ncc34)CC23COC3)nc(C)n1
• InChI: InChI=1S/C40H38ClF3N8O3/c1-23-15-27(47-24(2)46-23)8-10-31(53)52-14-13-50(19-40(52)20-54-21-40)37-29-17-45-35(28-6-3-5-25-7-9-30(43)33(41)32(25)28)34(44)36(29)48-38(49-37)55-22-39-11-4-12-51(39)18-26(42)16-39/h3,5-10,15,17,26H,4,11-14,16,18-22H2,1-2H3/b10-8+/t26-,39+/m1/s1
• InChIKey: MCZHVAOBGNGUMZ-PHMQGYNOSA-N
• XLogP: 6.27
• TPSA: 109.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.24
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one (CID 171828455) is (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(Cl)c56)ncc34)CC23COC3)nc(C)n1.

What is the InChIKey of (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one?

The InChIKey is MCZHVAOBGNGUMZ-PHMQGYNOSA-N. The full InChI is InChI=1S/C40H38ClF3N8O3/c1-23-15-27(47-24(2)46-23)8-10-31(53)52-14-13-50(19-40(52)20-54-21-40)37-29-17-45-35(28-6-3-5-25-7-9-30(43)33(41)32(25)28)34(44)36(29)48-38(49-37)55-22-39-11-4-12-51(39)18-26(42)16-39/h3,5-10,15,17,26H,4,11-14,16,18-22H2,1-2H3/b10-8+/t26-,39+/m1/s1.

What are the key properties of (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one?

(E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 771.24 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[8-[7-(8-chloro-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 171828455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).