[5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone

C49H44F2N9O4S2+ — CID 174364988

About [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone

[5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 174364988) has the molecular formula C49H44F2N9O4S2+ and a molecular weight of 925.08 g/mol. Its IUPAC name is [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

• Compound Name: [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone
• PubChem CID: 174364988
• Molecular Formula: C49H44F2N9O4S2+
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.29
• IUPAC Name: [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone
• SMILES: Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3nccc(-[n+]4oc5cc(-c6sc(C(=O)N7C8CCC7CC(N)C8)cc6-c6ccccn6)c(F)cc5c4C)n3)c(F)cc12
• InChI: InChI=1S/C49H44F2N9O4S2/c1-23-31-17-37(50)33(19-40(31)63-57-23)46-36(22-43(66-46)49(62)59-29-8-9-30(59)16-26(53)15-29)47-55-12-10-44(56-47)60-24(2)32-18-38(51)34(20-41(32)64-60)45-35(39-5-3-4-11-54-39)21-42(65-45)48(61)58-27-6-7-28(58)14-25(52)13-27/h3-5,10-12,17-22,25-30H,6-9,13-16,52-53H2,1-2H3/q+1
• InChIKey: KLJKXLNNRCAYQM-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 174.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The IUPAC name of [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 174364988) is [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone.

What is the SMILES notation for [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The canonical SMILES for [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone is Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3nccc(-[n+]4oc5cc(-c6sc(C(=O)N7C8CCC7CC(N)C8)cc6-c6ccccn6)c(F)cc5c4C)n3)c(F)cc12.

What is the InChIKey of [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The InChIKey is KLJKXLNNRCAYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F2N9O4S2/c1-23-31-17-37(50)33(19-40(31)63-57-23)46-36(22-43(66-46)49(62)59-29-8-9-30(59)16-26(53)15-29)47-55-12-10-44(56-47)60-24(2)32-18-38(51)34(20-41(32)64-60)45-35(39-5-3-4-11-54-39)21-42(65-45)48(61)58-27-6-7-28(58)14-25(52)13-27/h3-5,10-12,17-22,25-30H,6-9,13-16,52-53H2,1-2H3/q+1.

What are the key properties of [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone?

[5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 925.08 g/mol, XLogP of 8.91, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[2-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 174364988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).