7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine

C27H16Br2Cl2N4O3S — CID 162094567

IUPAC7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=NC2(CCS1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.O=c1c2cc(Br)ccc2oc2cnc(Cl)cc12
InChIInChI=1S/C15H11BrClN3OS.C12H5BrClNO2/c16-8-1-2-11-9(5-8)15(3-4-22-14(18)20-15)10-6-13(17)19-7-12(10)21-11;13-6-1-2-9-7(3-6)12(16)8-4-11(14)15-5-10(8)17-9/h1-2,5-7H,3-4H2,(H2,18,20);1-5H
InChIKeyZEBKYNVZHYHDGH-UHFFFAOYSA-N
MW707.23 g/mol
LogP8.06
Rot. Bonds

About 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine

7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 162094567) has the molecular formula C27H16Br2Cl2N4O3S and a molecular weight of 707.23 g/mol. Its IUPAC name is 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID162094567
Molecular FormulaC27H16Br2Cl2N4O3S
Molecular Weight707.23 g/mol
Exact Mass703.87
IUPAC Name7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=NC2(CCS1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.O=c1c2cc(Br)ccc2oc2cnc(Cl)cc12
InChIInChI=1S/C15H11BrClN3OS.C12H5BrClNO2/c16-8-1-2-11-9(5-8)15(3-4-22-14(18)20-15)10-6-13(17)19-7-12(10)21-11;13-6-1-2-9-7(3-6)12(16)8-4-11(14)15-5-10(8)17-9/h1-2,5-7H,3-4H2,(H2,18,20);1-5H
InChIKeyZEBKYNVZHYHDGH-UHFFFAOYSA-N
XLogP8.06
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.23
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 162094567) is 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=NC2(CCS1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.O=c1c2cc(Br)ccc2oc2cnc(Cl)cc12.
What is the InChIKey of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is ZEBKYNVZHYHDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3OS.C12H5BrClNO2/c16-8-1-2-11-9(5-8)15(3-4-22-14(18)20-15)10-6-13(17)19-7-12(10)21-11;13-6-1-2-9-7(3-6)12(16)8-4-11(14)15-5-10(8)17-9/h1-2,5-7H,3-4H2,(H2,18,20);1-5H.
What are the key properties of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?
7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 707.23 g/mol, XLogP of 8.06, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 162094567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).