5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid

C65H71BrF2N12O5 — CID 167567110

About 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid

5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid (PubChem CID 167567110) has the molecular formula C65H71BrF2N12O5 and a molecular weight of 1218.26 g/mol. Its IUPAC name is 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid.

Molecular Properties

• Compound Name: 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid
• PubChem CID: 167567110
• Molecular Formula: C65H71BrF2N12O5
• Molecular Weight: 1218.26 g/mol
• Exact Mass: 1216.48
• IUPAC Name: 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid
• SMILES: Brc1cccc2ncccc12.COC(=O)CC1CNC1.Fc1ccc(N2C3CCC2CNC3)nc1.O=C(CC1CN(c2cccc3ncccc23)C1)N1CC2CCC(C1)N2c1ccc(F)cn1.O=C(O)CC1CN(c2cccc3ncccc23)C1
• InChI: InChI=1S/C25H26FN5O.C14H14N2O2.C11H14FN3.C9H6BrN.C6H11NO2/c26-18-6-9-24(28-12-18)31-19-7-8-20(31)16-30(15-19)25(32)11-17-13-29(14-17)23-5-1-4-22-21(23)3-2-10-27-22;17-14(18)7-10-8-16(9-10)13-5-1-4-12-11(13)3-2-6-15-12;12-8-1-4-11(14-5-8)15-9-2-3-10(15)7-13-6-9;10-8-4-1-5-9-7(8)3-2-6-11-9;1-9-6(8)2-5-3-7-4-5/h1-6,9-10,12,17,19-20H,7-8,11,13-16H2;1-6,10H,7-9H2,(H,17,18);1,4-5,9-10,13H,2-3,6-7H2;1-6H;5,7H,2-4H2,1H3
• InChIKey: FKRHCKRSDVCHST-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 185.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.26
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid?

The IUPAC name of 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid (CID 167567110) is 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid.

What is the SMILES notation for 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid?

The canonical SMILES for 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid is Brc1cccc2ncccc12.COC(=O)CC1CNC1.Fc1ccc(N2C3CCC2CNC3)nc1.O=C(CC1CN(c2cccc3ncccc23)C1)N1CC2CCC(C1)N2c1ccc(F)cn1.O=C(O)CC1CN(c2cccc3ncccc23)C1.

What is the InChIKey of 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid?

The InChIKey is FKRHCKRSDVCHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O.C14H14N2O2.C11H14FN3.C9H6BrN.C6H11NO2/c26-18-6-9-24(28-12-18)31-19-7-8-20(31)16-30(15-19)25(32)11-17-13-29(14-17)23-5-1-4-22-21(23)3-2-10-27-22;17-14(18)7-10-8-16(9-10)13-5-1-4-12-11(13)3-2-6-15-12;12-8-1-4-11(14-5-8)15-9-2-3-10(15)7-13-6-9;10-8-4-1-5-9-7(8)3-2-6-11-9;1-9-6(8)2-5-3-7-4-5/h1-6,9-10,12,17,19-20H,7-8,11,13-16H2;1-6,10H,7-9H2,(H,17,18);1,4-5,9-10,13H,2-3,6-7H2;1-6H;5,7H,2-4H2,1H3.

What are the key properties of 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid?

5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid has a molecular weight of 1218.26 g/mol, XLogP of 9.55, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid is sourced from PubChem (CID 167567110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).