8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine

C28H23F2N7O — CID 171743595

About 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine

8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 171743595) has the molecular formula C28H23F2N7O and a molecular weight of 511.54 g/mol. Its IUPAC name is 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

• Compound Name: 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine
• PubChem CID: 171743595
• Molecular Formula: C28H23F2N7O
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3C4CCC3CC(N)C4)n3ccnc3c2-c2cc3onc(C)c3cc2F)cc1F
• InChI: InChI=1S/C28H23F2N7O/c1-14-19-12-21(29)20(13-24(19)38-35-14)25-26(15-3-6-23(32-2)22(30)9-15)34-28(36-8-7-33-27(25)36)37-17-4-5-18(37)11-16(31)10-17/h3,6-9,12-13,16-18H,4-5,10-11,31H2,1H3
• InChIKey: POMNFFPGPDVOIB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 89.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine?

The IUPAC name of 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine (CID 171743595) is 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine.

What is the SMILES notation for 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine?

The canonical SMILES for 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine is [C-]#[N+]c1ccc(-c2nc(N3C4CCC3CC(N)C4)n3ccnc3c2-c2cc3onc(C)c3cc2F)cc1F.

What is the InChIKey of 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine?

The InChIKey is POMNFFPGPDVOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O/c1-14-19-12-21(29)20(13-24(19)38-35-14)25-26(15-3-6-23(32-2)22(30)9-15)34-28(36-8-7-33-27(25)36)37-17-4-5-18(37)11-16(31)10-17/h3,6-9,12-13,16-18H,4-5,10-11,31H2,1H3.

What are the key properties of 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine?

8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 511.54 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 171743595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).