(4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine

C24H18ClFN6O2S — CID 118468825

About (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine

(4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine (PubChem CID 118468825) has the molecular formula C24H18ClFN6O2S and a molecular weight of 508.97 g/mol. Its IUPAC name is (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine.

Molecular Properties

• Compound Name: (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
• PubChem CID: 118468825
• Molecular Formula: C24H18ClFN6O2S
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.09
• IUPAC Name: (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
• SMILES: COc1cnc2c(Nc3ccc4c(c3)[C@@]3(CCSC(N)=N3)c3cc(Cl)nc(F)c3O4)nccc2c1
• InChI: InChI=1S/C24H18ClFN6O2S/c1-33-14-8-12-4-6-28-22(19(12)29-11-14)30-13-2-3-17-15(9-13)24(5-7-35-23(27)32-24)16-10-18(25)31-21(26)20(16)34-17/h2-4,6,8-11H,5,7H2,1H3,(H2,27,32)(H,28,30)/t24-/m0/s1
• InChIKey: XRSJVIJHQBZZBH-DEOSSOPVSA-N
• XLogP: 5.37
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?

The IUPAC name of (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine (CID 118468825) is (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine.

What is the SMILES notation for (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?

The canonical SMILES for (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine is COc1cnc2c(Nc3ccc4c(c3)[C@@]3(CCSC(N)=N3)c3cc(Cl)nc(F)c3O4)nccc2c1.

What is the InChIKey of (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?

The InChIKey is XRSJVIJHQBZZBH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18ClFN6O2S/c1-33-14-8-12-4-6-28-22(19(12)29-11-14)30-13-2-3-17-15(9-13)24(5-7-35-23(27)32-24)16-10-18(25)31-21(26)20(16)34-17/h2-4,6,8-11H,5,7H2,1H3,(H2,27,32)(H,28,30)/t24-/m0/s1.

What are the key properties of (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?

(4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine has a molecular weight of 508.97 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine is sourced from PubChem (CID 118468825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).