5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid

C38H42F5N5O7 — CID 170742184

About 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid

5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid (PubChem CID 170742184) has the molecular formula C38H42F5N5O7 and a molecular weight of 775.77 g/mol. Its IUPAC name is 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid
• PubChem CID: 170742184
• Molecular Formula: C38H42F5N5O7
• Molecular Weight: 775.77 g/mol
• Exact Mass: 775.30
• IUPAC Name: 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid
• SMILES: COCOc1cc(-c2c(N)cc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OCC(F)(F)F)nc3c2F)c2c(CCCCC(=O)O)c(F)ccc2c1
• InChI: InChI=1S/C38H42F5N5O7/c1-37(2,3)55-36(51)48-21-10-11-22(48)17-47(16-21)34-26-15-28(44)31(32(40)33(26)45-35(46-34)53-18-38(41,42)43)25-14-23(54-19-52-4)13-20-9-12-27(39)24(30(20)25)7-5-6-8-29(49)50/h9,12-15,21-22H,5-8,10-11,16-19,44H2,1-4H3,(H,49,50)/t21-,22+
• InChIKey: WEXNSZDLFKMSEU-SZPZYZBQSA-N
• XLogP: 7.62
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.77
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid?

The IUPAC name of 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid (CID 170742184) is 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid.

What is the SMILES notation for 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid?

The canonical SMILES for 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid is COCOc1cc(-c2c(N)cc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OCC(F)(F)F)nc3c2F)c2c(CCCCC(=O)O)c(F)ccc2c1.

What is the InChIKey of 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid?

The InChIKey is WEXNSZDLFKMSEU-SZPZYZBQSA-N. The full InChI is InChI=1S/C38H42F5N5O7/c1-37(2,3)55-36(51)48-21-10-11-22(48)17-47(16-21)34-26-15-28(44)31(32(40)33(26)45-35(46-34)53-18-38(41,42)43)25-14-23(54-19-52-4)13-20-9-12-27(39)24(30(20)25)7-5-6-8-29(49)50/h9,12-15,21-22H,5-8,10-11,16-19,44H2,1-4H3,(H,49,50)/t21-,22+.

What are the key properties of 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid?

5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid has a molecular weight of 775.77 g/mol, XLogP of 7.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid is sourced from PubChem (CID 170742184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).