1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine

C28H21F2N5O2 — CID 56653081

IUPAC1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
SMILESNC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(N2CCOCC2)nc3F)c2ccccc21
InChIInChI=1S/C28H21F2N5O2/c29-25-17(5-3-9-32-25)16-7-8-22-20(14-16)28(19-6-2-1-4-18(19)27(31)34-28)21-15-23(33-26(30)24(21)37-22)35-10-12-36-13-11-35/h1-9,14-15H,10-13H2,(H2,31,34)
InChIKeyHGYGRYMFKKWEIR-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.37
Rot. Bonds2

About 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine

1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (PubChem CID 56653081) has the molecular formula C28H21F2N5O2 and a molecular weight of 497.51 g/mol. Its IUPAC name is 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.

Molecular Properties

Compound Name1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
PubChem CID56653081
Molecular FormulaC28H21F2N5O2
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
SMILESNC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(N2CCOCC2)nc3F)c2ccccc21
InChIInChI=1S/C28H21F2N5O2/c29-25-17(5-3-9-32-25)16-7-8-22-20(14-16)28(19-6-2-1-4-18(19)27(31)34-28)21-15-23(33-26(30)24(21)37-22)35-10-12-36-13-11-35/h1-9,14-15H,10-13H2,(H2,31,34)
InChIKeyHGYGRYMFKKWEIR-UHFFFAOYSA-N
XLogP4.37
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The IUPAC name of 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (CID 56653081) is 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.
What is the SMILES notation for 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The canonical SMILES for 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is NC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(N2CCOCC2)nc3F)c2ccccc21.
What is the InChIKey of 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
The InChIKey is HGYGRYMFKKWEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O2/c29-25-17(5-3-9-32-25)16-7-8-22-20(14-16)28(19-6-2-1-4-18(19)27(31)34-28)21-15-23(33-26(30)24(21)37-22)35-10-12-36-13-11-35/h1-9,14-15H,10-13H2,(H2,31,34).
What are the key properties of 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?
1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine has a molecular weight of 497.51 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-(2-fluoro-3-pyridinyl)-3-morpholin-4-ylspiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is sourced from PubChem (CID 56653081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).