7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one

C12H10ClF2IN4O2 — CID 176950910

About 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one

7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176950910) has the molecular formula C12H10ClF2IN4O2 and a molecular weight of 442.59 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 176950910
• Molecular Formula: C12H10ClF2IN4O2
• Molecular Weight: 442.59 g/mol
• Exact Mass: 441.95
• IUPAC Name: 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: O=c1nc(N2CCCO[C@@H]3[C@H]2I3F)c2cnc(Cl)c(F)c2[nH]1
• InChI: InChI=1S/C12H10ClF2IN4O2/c13-8-6(14)7-5(4-17-8)11(19-12(21)18-7)20-2-1-3-22-10-9(20)16(10)15/h4,9-10H,1-3H2,(H,18,19,21)/t9-,10+/m0/s1
• InChIKey: SCNGNMTXFRNXKM-VHSXEESVSA-N
• XLogP: 2.39
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176950910) is 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one is O=c1nc(N2CCCO[C@@H]3[C@H]2I3F)c2cnc(Cl)c(F)c2[nH]1.

What is the InChIKey of 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is SCNGNMTXFRNXKM-VHSXEESVSA-N. The full InChI is InChI=1S/C12H10ClF2IN4O2/c13-8-6(14)7-5(4-17-8)11(19-12(21)18-7)20-2-1-3-22-10-9(20)16(10)15/h4,9-10H,1-3H2,(H,18,19,21)/t9-,10+/m0/s1.

What are the key properties of 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one?

7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 442.59 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8λ3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176950910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).