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

C24H13ClF2N4O — CID 56652739

IUPAC3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
SMILESNC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(Cl)nc3F)c2ccccc21
InChIInChI=1S/C24H13ClF2N4O/c25-19-11-17-20(22(27)30-19)32-18-8-7-12(13-5-3-9-29-21(13)26)10-16(18)24(17)15-6-2-1-4-14(15)23(28)31-24/h1-11H,(H2,28,31)
InChIKeyUOEYJHSASAKUQL-UHFFFAOYSA-N
MW446.84 g/mol
LogP5.19
Rot. Bonds1

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

3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (PubChem CID 56652739) has the molecular formula C24H13ClF2N4O and a molecular weight of 446.84 g/mol. Its IUPAC name is 3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.

Molecular Properties

Compound Name3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
PubChem CID56652739
Molecular FormulaC24H13ClF2N4O
Molecular Weight446.84 g/mol
Exact Mass446.07
IUPAC Name3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
SMILESNC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(Cl)nc3F)c2ccccc21
InChIInChI=1S/C24H13ClF2N4O/c25-19-11-17-20(22(27)30-19)32-18-8-7-12(13-5-3-9-29-21(13)26)10-16(18)24(17)15-6-2-1-4-14(15)23(28)31-24/h1-11H,(H2,28,31)
InChIKeyUOEYJHSASAKUQL-UHFFFAOYSA-N
XLogP5.19
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.84
LogP ≤ 55.19
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-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The IUPAC name of 3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (CID 56652739) is 3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.
What is the SMILES notation for 3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The canonical SMILES for 3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is NC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(Cl)nc3F)c2ccccc21.
What is the InChIKey of 3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The InChIKey is UOEYJHSASAKUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF2N4O/c25-19-11-17-20(22(27)30-19)32-18-8-7-12(13-5-3-9-29-21(13)26)10-16(18)24(17)15-6-2-1-4-14(15)23(28)31-24/h1-11H,(H2,28,31).
What are the key properties of 3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine has a molecular weight of 446.84 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is sourced from PubChem (CID 56652739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).