5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C26H15Br2F3N4O3 — CID 158619464

IUPAC5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(Br)nc1F.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C19H11BrF2N4O2.C7H4BrFO/c20-14-7-12-15(17(22)25-14)28-13-4-3-9(10-2-1-5-24-16(10)21)6-11(13)19(12)8-27-18(23)26-19;8-6-1-2-7(9)5(3-6)4-10/h1-7H,8H2,(H2,23,26);1-4H/t19-;/m0./s1
InChIKeyHXUWLJJROKUGRW-FYZYNONXSA-N
MW648.23 g/mol
LogP6.28
Rot. Bonds2

About 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 158619464) has the molecular formula C26H15Br2F3N4O3 and a molecular weight of 648.23 g/mol. Its IUPAC name is 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID158619464
Molecular FormulaC26H15Br2F3N4O3
Molecular Weight648.23 g/mol
Exact Mass645.95
IUPAC Name5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(Br)nc1F.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C19H11BrF2N4O2.C7H4BrFO/c20-14-7-12-15(17(22)25-14)28-13-4-3-9(10-2-1-5-24-16(10)21)6-11(13)19(12)8-27-18(23)26-19;8-6-1-2-7(9)5(3-6)4-10/h1-7H,8H2,(H2,23,26);1-4H/t19-;/m0./s1
InChIKeyHXUWLJJROKUGRW-FYZYNONXSA-N
XLogP6.28
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.23
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 158619464) is 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(Br)nc1F.O=Cc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is HXUWLJJROKUGRW-FYZYNONXSA-N. The full InChI is InChI=1S/C19H11BrF2N4O2.C7H4BrFO/c20-14-7-12-15(17(22)25-14)28-13-4-3-9(10-2-1-5-24-16(10)21)6-11(13)19(12)8-27-18(23)26-19;8-6-1-2-7(9)5(3-6)4-10/h1-7H,8H2,(H2,23,26);1-4H/t19-;/m0./s1.
What are the key properties of 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 648.23 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluorobenzaldehyde;(4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 158619464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).