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

C19H11BrF2N4O2 — CID 58466202

IUPAC(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
InChIInChI=1S/C19H11BrF2N4O2/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/h1-7H,8H2,(H2,23,26)/t19-/m0/s1
InChIKeyCBUZRAHFGOJPLX-IBGZPJMESA-N
MW445.22 g/mol
LogP3.88
Rot. Bonds1

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

(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 58466202) has the molecular formula C19H11BrF2N4O2 and a molecular weight of 445.22 g/mol. Its IUPAC name is (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 Name(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 CID58466202
Molecular FormulaC19H11BrF2N4O2
Molecular Weight445.22 g/mol
Exact Mass444.00
IUPAC Name(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
InChIInChI=1S/C19H11BrF2N4O2/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/h1-7H,8H2,(H2,23,26)/t19-/m0/s1
InChIKeyCBUZRAHFGOJPLX-IBGZPJMESA-N
XLogP3.88
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.22
LogP ≤ 53.88
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 (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 (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 58466202) is (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 (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 (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.
What is the InChIKey of (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 CBUZRAHFGOJPLX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H11BrF2N4O2/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/h1-7H,8H2,(H2,23,26)/t19-/m0/s1.
What are the key properties of (4S)-3'-bromo-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(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 445.22 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 58466202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).