[6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium

C44H50F2N7O3+ — CID 178037752

About [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium

[6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium (PubChem CID 178037752) has the molecular formula C44H50F2N7O3+ and a molecular weight of 762.93 g/mol. Its IUPAC name is [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium.

Molecular Properties

• Compound Name: [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium
• PubChem CID: 178037752
• Molecular Formula: C44H50F2N7O3+
• Molecular Weight: 762.93 g/mol
• Exact Mass: 762.39
• IUPAC Name: [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4c(/C=[NH+]/CCOCc4ccccc4)c3N)c12
• InChI: InChI=1S/C44H49F2N7O3/c1-2-33-37(46)12-9-28-17-32(54)18-34(39(28)33)35-19-38-40(36(41(35)47)21-48-14-16-55-25-27-7-4-3-5-8-27)42(52-23-30-10-11-31(24-52)49-30)51-43(50-38)56-26-44-13-6-15-53(44)22-29(45)20-44/h3-5,7-9,12,17-19,21,29-31,49,54H,2,6,10-11,13-16,20,22-26,47H2,1H3/p+1/b48-21+/t29-,30?,31?,44+/m1/s1
• InChIKey: PSRHMTKBXLBXLA-BCIQNEHFSA-O
• XLogP: 5.05
• TPSA: 122.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium?

The IUPAC name of [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium (CID 178037752) is [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium.

What is the SMILES notation for [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium?

The canonical SMILES for [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium is CCc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4c(/C=[NH+]/CCOCc4ccccc4)c3N)c12.

What is the InChIKey of [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium?

The InChIKey is PSRHMTKBXLBXLA-BCIQNEHFSA-O. The full InChI is InChI=1S/C44H49F2N7O3/c1-2-33-37(46)12-9-28-17-32(54)18-34(39(28)33)35-19-38-40(36(41(35)47)21-48-14-16-55-25-27-7-4-3-5-8-27)42(52-23-30-10-11-31(24-52)49-30)51-43(50-38)56-26-44-13-6-15-53(44)22-29(45)20-44/h3-5,7-9,12,17-19,21,29-31,49,54H,2,6,10-11,13-16,20,22-26,47H2,1H3/p+1/b48-21+/t29-,30?,31?,44+/m1/s1.

What are the key properties of [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium?

[6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium has a molecular weight of 762.93 g/mol, XLogP of 5.05, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-5-yl]methylidene-(2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 178037752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).