(1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C25H25FN2O3S — CID 129232613

About (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 129232613) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 129232613
• Molecular Formula: C25H25FN2O3S
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.16
• IUPAC Name: (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: O=C(O)c1c(NSc2ccc(F)cc2/C=C2\CN3CCC2CC3)ccc2c1OC[C@@H]1CC21
• InChI: InChI=1S/C25H25FN2O3S/c26-18-1-4-22(15(10-18)9-16-12-28-7-5-14(16)6-8-28)32-27-21-3-2-19-20-11-17(20)13-31-24(19)23(21)25(29)30/h1-4,9-10,14,17,20,27H,5-8,11-13H2,(H,29,30)/b16-9+/t17-,20?/m0/s1
• InChIKey: NIKNDAZOINWGMT-JRJNUMAZSA-N
• XLogP: 5.25
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 129232613) is (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is O=C(O)c1c(NSc2ccc(F)cc2/C=C2\CN3CCC2CC3)ccc2c1OC[C@@H]1CC21.

What is the InChIKey of (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is NIKNDAZOINWGMT-JRJNUMAZSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c26-18-1-4-22(15(10-18)9-16-12-28-7-5-14(16)6-8-28)32-27-21-3-2-19-20-11-17(20)13-31-24(19)23(21)25(29)30/h1-4,9-10,14,17,20,27H,5-8,11-13H2,(H,29,30)/b16-9+/t17-,20?/m0/s1.

What are the key properties of (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

(1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 129232613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).