7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine

C16H13BrClN3O3 — CID 58465883

IUPAC7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCOc1nc(Cl)cc2c1Oc1ccc(Br)cc1C21CCOC(N)=N1
InChIInChI=1S/C16H13BrClN3O3/c1-22-14-13-10(7-12(18)20-14)16(4-5-23-15(19)21-16)9-6-8(17)2-3-11(9)24-13/h2-3,6-7H,4-5H2,1H3,(H2,19,21)
InChIKeyUERFOKOOVNFLFT-UHFFFAOYSA-N
MW410.66 g/mol
LogP3.59
Rot. Bonds1

About 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine

7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 58465883) has the molecular formula C16H13BrClN3O3 and a molecular weight of 410.66 g/mol. Its IUPAC name is 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID58465883
Molecular FormulaC16H13BrClN3O3
Molecular Weight410.66 g/mol
Exact Mass408.98
IUPAC Name7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCOc1nc(Cl)cc2c1Oc1ccc(Br)cc1C21CCOC(N)=N1
InChIInChI=1S/C16H13BrClN3O3/c1-22-14-13-10(7-12(18)20-14)16(4-5-23-15(19)21-16)9-6-8(17)2-3-11(9)24-13/h2-3,6-7H,4-5H2,1H3,(H2,19,21)
InChIKeyUERFOKOOVNFLFT-UHFFFAOYSA-N
XLogP3.59
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.66
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 58465883) is 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine is COc1nc(Cl)cc2c1Oc1ccc(Br)cc1C21CCOC(N)=N1.
What is the InChIKey of 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is UERFOKOOVNFLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O3/c1-22-14-13-10(7-12(18)20-14)16(4-5-23-15(19)21-16)9-6-8(17)2-3-11(9)24-13/h2-3,6-7H,4-5H2,1H3,(H2,19,21).
What are the key properties of 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 410.66 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-3'-chloro-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 58465883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).