1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C36H38F5N5O3 — CID 170583572

About 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170583572) has the molecular formula C36H38F5N5O3 and a molecular weight of 683.72 g/mol. Its IUPAC name is 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170583572
• Molecular Formula: C36H38F5N5O3
• Molecular Weight: 683.72 g/mol
• Exact Mass: 683.29
• IUPAC Name: 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C29H26F4N4O3.C7H12FN/c1-3-15-5-4-6-16-11-19(38)12-22(23(15)16)20-9-10-21-25(24(20)30)34-28(40-2)35-26(21)36-13-17-7-8-18(14-36)37(17)27(39)29(31,32)33;8-6-4-7-2-1-3-9(7)5-6/h4-6,9-12,17-18,38H,3,7-8,13-14H2,1-2H3;6-7H,1-5H2
• InChIKey: HHFMDLAWWBURMN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.72
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170583572) is 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.

What is the InChIKey of 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is HHFMDLAWWBURMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O3.C7H12FN/c1-3-15-5-4-6-16-11-19(38)12-22(23(15)16)20-9-10-21-25(24(20)30)34-28(40-2)35-26(21)36-13-17-7-8-18(14-36)37(17)27(39)29(31,32)33;8-6-4-7-2-1-3-9(7)5-6/h4-6,9-12,17-18,38H,3,7-8,13-14H2,1-2H3;6-7H,1-5H2.

What are the key properties of 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 683.72 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170583572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).