7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine

C19H11BrClN3O2 — CID 86689262

IUPAC7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=NC2(c3ccccc3O1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C19H11BrClN3O2/c20-10-5-6-15-12(7-10)19(13-8-17(21)23-9-16(13)25-15)11-3-1-2-4-14(11)26-18(22)24-19/h1-9H,(H2,22,24)
InChIKeyOWHMOTVPDVEVQT-UHFFFAOYSA-N
MW428.67 g/mol
LogP4.60
Rot. Bonds

About 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine

7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 86689262) has the molecular formula C19H11BrClN3O2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID86689262
Molecular FormulaC19H11BrClN3O2
Molecular Weight428.67 g/mol
Exact Mass426.97
IUPAC Name7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=NC2(c3ccccc3O1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C19H11BrClN3O2/c20-10-5-6-15-12(7-10)19(13-8-17(21)23-9-16(13)25-15)11-3-1-2-4-14(11)26-18(22)24-19/h1-9H,(H2,22,24)
InChIKeyOWHMOTVPDVEVQT-UHFFFAOYSA-N
XLogP4.60
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 86689262) is 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=NC2(c3ccccc3O1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.
What is the InChIKey of 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is OWHMOTVPDVEVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClN3O2/c20-10-5-6-15-12(7-10)19(13-8-17(21)23-9-16(13)25-15)11-3-1-2-4-14(11)26-18(22)24-19/h1-9H,(H2,22,24).
What are the key properties of 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 428.67 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-3'-chlorospiro[1,3-benzoxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 86689262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).