[(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

C38H40F3N5O4 — CID 168906529

About [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

[(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (PubChem CID 168906529) has the molecular formula C38H40F3N5O4 and a molecular weight of 687.76 g/mol. Its IUPAC name is [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 168906529
• Molecular Formula: C38H40F3N5O4
• Molecular Weight: 687.76 g/mol
• Exact Mass: 687.30
• IUPAC Name: [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
• SMILES: C#Cc1c(F)ccc2cccc(-c3c(F)cc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C(COC(=O)N(C)C)CC6)nc4c3F)c12
• InChI: InChI=1S/C38H40F3N5O4/c1-5-25-28(39)12-11-23-9-6-10-26(30(23)25)31-29(40)19-27-33(32(31)41)42-35(43-34(27)45-17-7-14-37(2,48)21-45)50-22-38-15-8-18-46(38)24(13-16-38)20-49-36(47)44(3)4/h1,6,9-12,19,24,48H,7-8,13-18,20-22H2,2-4H3/t24?,37-,38+/m1/s1
• InChIKey: IDHFBCIZRDCWHS-HJMLAGRASA-N
• XLogP: 6.27
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.76
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (CID 168906529) is [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

What is the SMILES notation for [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The canonical SMILES for [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is C#Cc1c(F)ccc2cccc(-c3c(F)cc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C(COC(=O)N(C)C)CC6)nc4c3F)c12.

What is the InChIKey of [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The InChIKey is IDHFBCIZRDCWHS-HJMLAGRASA-N. The full InChI is InChI=1S/C38H40F3N5O4/c1-5-25-28(39)12-11-23-9-6-10-26(30(23)25)31-29(40)19-27-33(32(31)41)42-35(43-34(27)45-17-7-14-37(2,48)21-45)50-22-38-15-8-18-46(38)24(13-16-38)20-49-36(47)44(3)4/h1,6,9-12,19,24,48H,7-8,13-18,20-22H2,2-4H3/t24?,37-,38+/m1/s1.

What are the key properties of [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

[(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate has a molecular weight of 687.76 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 168906529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).