(5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine

C29H20F2N4O2 — CID 66728324

About (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine

(5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (PubChem CID 66728324) has the molecular formula C29H20F2N4O2 and a molecular weight of 494.50 g/mol. Its IUPAC name is (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.

Molecular Properties

• Compound Name: (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
• PubChem CID: 66728324
• Molecular Formula: C29H20F2N4O2
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.16
• IUPAC Name: (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
• SMILES: NC1=N[C@]2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(C2=CCCOC2)nc3F)c2ccccc21
• InChI: InChI=1S/C29H20F2N4O2/c30-26-18(7-3-11-33-26)16-9-10-24-21(13-16)29(20-8-2-1-6-19(20)28(32)35-29)22-14-23(17-5-4-12-36-15-17)34-27(31)25(22)37-24/h1-3,5-11,13-14H,4,12,15H2,(H2,32,35)/t29-/m0/s1
• InChIKey: YVCDUQNJGHLNGB-LJAQVGFWSA-N
• XLogP: 5.34
• TPSA: 82.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?

The IUPAC name of (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine (CID 66728324) is (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine.

What is the SMILES notation for (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?

The canonical SMILES for (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is NC1=N[C@]2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(C2=CCCOC2)nc3F)c2ccccc21.

What is the InChIKey of (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?

The InChIKey is YVCDUQNJGHLNGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H20F2N4O2/c30-26-18(7-3-11-33-26)16-9-10-24-21(13-16)29(20-8-2-1-6-19(20)28(32)35-29)22-14-23(17-5-4-12-36-15-17)34-27(31)25(22)37-24/h1-3,5-11,13-14H,4,12,15H2,(H2,32,35)/t29-/m0/s1.

What are the key properties of (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine?

(5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine has a molecular weight of 494.50 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine is sourced from PubChem (CID 66728324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).