4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine

C29H24F2N4O — CID 161112568

About 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine

4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine (PubChem CID 161112568) has the molecular formula C29H24F2N4O and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

• Compound Name: 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
• PubChem CID: 161112568
• Molecular Formula: C29H24F2N4O
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.19
• IUPAC Name: 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
• SMILES: Nc1c(-c2ccncc2)cc(F)c2c1CCC2.O=C=Nc1c(-c2ccncc2)cc(F)c2c1CCC2
• InChI: InChI=1S/C15H11FN2O.C14H13FN2/c16-14-8-13(10-4-6-17-7-5-10)15(18-9-19)12-3-1-2-11(12)14;15-13-8-12(9-4-6-17-7-5-9)14(16)11-3-1-2-10(11)13/h4-8H,1-3H2;4-8H,1-3,16H2
• InChIKey: UJWSNEAOKQVQAO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 81.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine?

The IUPAC name of 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine (CID 161112568) is 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine.

What is the SMILES notation for 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine?

The canonical SMILES for 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine is Nc1c(-c2ccncc2)cc(F)c2c1CCC2.O=C=Nc1c(-c2ccncc2)cc(F)c2c1CCC2.

What is the InChIKey of 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine?

The InChIKey is UJWSNEAOKQVQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O.C14H13FN2/c16-14-8-13(10-4-6-17-7-5-10)15(18-9-19)12-3-1-2-11(12)14;15-13-8-12(9-4-6-17-7-5-9)14(16)11-3-1-2-10(11)13/h4-8H,1-3H2;4-8H,1-3,16H2.

What are the key properties of 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine?

4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine has a molecular weight of 482.53 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 161112568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).