3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine

C24H14ClFN4O — CID 56653445

IUPAC3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
SMILESNC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3cnc(Cl)cc32)c2ccccc21
InChIInChI=1S/C24H14ClFN4O/c25-21-11-18-20(12-29-21)31-19-8-7-13(14-5-3-9-28-22(14)26)10-17(19)24(18)16-6-2-1-4-15(16)23(27)30-24/h1-12H,(H2,27,30)
InChIKeyBHJRNQWFFHPGDA-UHFFFAOYSA-N
MW428.85 g/mol
LogP5.05
Rot. Bonds1

About 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine

3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (PubChem CID 56653445) has the molecular formula C24H14ClFN4O and a molecular weight of 428.85 g/mol. Its IUPAC name is 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.

Molecular Properties

Compound Name3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
PubChem CID56653445
Molecular FormulaC24H14ClFN4O
Molecular Weight428.85 g/mol
Exact Mass428.08
IUPAC Name3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
SMILESNC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3cnc(Cl)cc32)c2ccccc21
InChIInChI=1S/C24H14ClFN4O/c25-21-11-18-20(12-29-21)31-19-8-7-13(14-5-3-9-28-22(14)26)10-17(19)24(18)16-6-2-1-4-15(16)23(27)30-24/h1-12H,(H2,27,30)
InChIKeyBHJRNQWFFHPGDA-UHFFFAOYSA-N
XLogP5.05
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The IUPAC name of 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (CID 56653445) is 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.
What is the SMILES notation for 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The canonical SMILES for 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is NC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3cnc(Cl)cc32)c2ccccc21.
What is the InChIKey of 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The InChIKey is BHJRNQWFFHPGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN4O/c25-21-11-18-20(12-29-21)31-19-8-7-13(14-5-3-9-28-22(14)26)10-17(19)24(18)16-6-2-1-4-15(16)23(27)30-24/h1-12H,(H2,27,30).
What are the key properties of 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine has a molecular weight of 428.85 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is sourced from PubChem (CID 56653445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).