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

C20H13Cl2FN6O3 — CID 71542788

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

N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide (PubChem CID 71542788) has the molecular formula C20H13Cl2FN6O3 and a molecular weight of 475.27 g/mol. Its IUPAC name is N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide
• PubChem CID: 71542788
• Molecular Formula: C20H13Cl2FN6O3
• Molecular Weight: 475.27 g/mol
• Exact Mass: 474.04
• IUPAC Name: N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide
• SMILES: NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3cnc(Cl)cn3)ccc1Oc1c2cc(Cl)nc1F
• InChI: InChI=1S/C20H13Cl2FN6O3/c21-14-6-11-16(17(23)28-14)32-13-2-1-9(27-18(30)12-7-26-15(22)8-25-12)5-10(13)20(11)3-4-31-19(24)29-20/h1-2,5-8H,3-4H2,(H2,24,29)(H,27,30)/t20-/m0/s1
• InChIKey: YLNAQYXZNXDCQY-FQEVSTJZSA-N
• XLogP: 3.65
• TPSA: 124.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.27
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide (CID 71542788) is N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide.

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

The canonical SMILES for N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide is NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3cnc(Cl)cn3)ccc1Oc1c2cc(Cl)nc1F.

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

The InChIKey is YLNAQYXZNXDCQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H13Cl2FN6O3/c21-14-6-11-16(17(23)28-14)32-13-2-1-9(27-18(30)12-7-26-15(22)8-25-12)5-10(13)20(11)3-4-31-19(24)29-20/h1-2,5-8H,3-4H2,(H2,24,29)(H,27,30)/t20-/m0/s1.

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

N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide has a molecular weight of 475.27 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyrazine-2-carboxamide is sourced from PubChem (CID 71542788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).