[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C₂₆H₂₉FN₂O₂ — CID 175568812

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 175568812) has the molecular formula C₂₆H₂₉FN₂O₂ and a molecular weight of 420.53 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
• PubChem CID: 175568812
• Molecular Formula: C₂₆H₂₉FN₂O₂
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.22
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
• SMILES: O=C(O)N(C1c2cc(-c3ccc(F)cc3)ccc2CCC12CC2)[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C26H29FN2O2/c27-21-5-3-17(4-6-21)20-2-1-18-7-10-26(11-12-26)24(22(18)15-20)29(25(30)31)23-16-28-13-8-19(23)9-14-28/h1-6,15,19,23-24H,7-14,16H2,(H,30,31)/t23-,24?/m1/s1
• InChIKey: IYDYWQKGHUEBMO-MIHMCVIASA-N
• XLogP: 5.33
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 175568812) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is O=C(O)N(C1c2cc(-c3ccc(F)cc3)ccc2CCC12CC2)[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?

The InChIKey is IYDYWQKGHUEBMO-MIHMCVIASA-N. The full InChI is InChI=1S/C26H29FN2O2/c27-21-5-3-17(4-6-21)20-2-1-18-7-10-26(11-12-26)24(22(18)15-20)29(25(30)31)23-16-28-13-8-19(23)9-14-28/h1-6,15,19,23-24H,7-14,16H2,(H,30,31)/t23-,24?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 420.53 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 175568812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175568812 — identifiers, structure, computed properties (public domain)

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