5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C35H34F2N6O5S — CID 162765942

About 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 162765942) has the molecular formula C35H34F2N6O5S and a molecular weight of 688.76 g/mol. Its IUPAC name is 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 162765942
• Molecular Formula: C35H34F2N6O5S
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.23
• IUPAC Name: 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)CC2SC(=O)NC2=O)c2cc(F)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C35H34F2N6O5S/c1-41-10-4-6-21(41)17-48-34-38-31-25(13-26(36)29(30(31)37)24-12-22(44)11-18-5-2-3-7-23(18)24)32(39-34)42-15-19-8-9-20(16-42)43(19)28(45)14-27-33(46)40-35(47)49-27/h2-3,5,7,11-13,19-21,27,44H,4,6,8-10,14-17H2,1H3,(H,40,46,47)/t19?,20?,21-,27?/m0/s1
• InChIKey: NESSTWHIHKEBKN-ABVWJXJMSA-N
• XLogP: 4.83
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 162765942) is 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)CC2SC(=O)NC2=O)c2cc(F)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is NESSTWHIHKEBKN-ABVWJXJMSA-N. The full InChI is InChI=1S/C35H34F2N6O5S/c1-41-10-4-6-21(41)17-48-34-38-31-25(13-26(36)29(30(31)37)24-12-22(44)11-18-5-2-3-7-23(18)24)32(39-34)42-15-19-8-9-20(16-42)43(19)28(45)14-27-33(46)40-35(47)49-27/h2-3,5,7,11-13,19-21,27,44H,4,6,8-10,14-17H2,1H3,(H,40,46,47)/t19?,20?,21-,27?/m0/s1.

What are the key properties of 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 688.76 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162765942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).