N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide

C24H18ClFN6O4 — CID 78105160

About N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide

N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide (PubChem CID 78105160) has the molecular formula C24H18ClFN6O4 and a molecular weight of 508.90 g/mol. Its IUPAC name is N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide
• PubChem CID: 78105160
• Molecular Formula: C24H18ClFN6O4
• Molecular Weight: 508.90 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide
• SMILES: CC#CCOc1cnc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1
• InChI: InChI=1S/C24H18ClFN6O4/c1-2-3-7-34-19-12-28-16(11-29-19)22(33)30-13-4-5-17-14(9-13)24(6-8-35-23(27)32-24)15-10-18(25)31-21(26)20(15)36-17/h4-5,9-12H,6-8H2,1H3,(H2,27,32)(H,30,33)
• InChIKey: SVWPGEUMPZVNFG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 133.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.90
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide?

The IUPAC name of N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide (CID 78105160) is N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide.

What is the SMILES notation for N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide?

The canonical SMILES for N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide is CC#CCOc1cnc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1.

What is the InChIKey of N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide?

The InChIKey is SVWPGEUMPZVNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O4/c1-2-3-7-34-19-12-28-16(11-29-19)22(33)30-13-4-5-17-14(9-13)24(6-8-35-23(27)32-24)15-10-18(25)31-21(26)20(15)36-17/h4-5,9-12H,6-8H2,1H3,(H2,27,32)(H,30,33).

What are the key properties of N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide?

N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide has a molecular weight of 508.90 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-but-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 78105160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).