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

C38H29BrClF2N7O5 — CID 159292869

IUPAC(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3c(F)ccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C24H20F2N4O3.C14H9BrClN3O2/c25-17-3-6-28-22(26)21(17)14-1-2-19-15(9-14)24(12-32-23(27)30-24)16-10-18(29-11-20(16)33-19)13-4-7-31-8-5-13;15-7-1-2-10-8(3-7)14(6-20-13(17)19-14)9-4-12(16)18-5-11(9)21-10/h1-3,6,9-11,13H,4-5,7-8,12H2,(H2,27,30);1-5H,6H2,(H2,17,19)/t24-;14-/m00/s1
InChIKeyLAIOLVYRKPUKJA-JSWMRGAISA-N
MW817.05 g/mol
LogP7.20
Rot. Bonds2

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

(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 159292869) has the molecular formula C38H29BrClF2N7O5 and a molecular weight of 817.05 g/mol. Its IUPAC name is (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID159292869
Molecular FormulaC38H29BrClF2N7O5
Molecular Weight817.05 g/mol
Exact Mass815.11
IUPAC Name(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3c(F)ccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C24H20F2N4O3.C14H9BrClN3O2/c25-17-3-6-28-22(26)21(17)14-1-2-19-15(9-14)24(12-32-23(27)30-24)16-10-18(29-11-20(16)33-19)13-4-7-31-8-5-13;15-7-1-2-10-8(3-7)14(6-20-13(17)19-14)9-4-12(16)18-5-11(9)21-10/h1-3,6,9-11,13H,4-5,7-8,12H2,(H2,27,30);1-5H,6H2,(H2,17,19)/t24-;14-/m00/s1
InChIKeyLAIOLVYRKPUKJA-JSWMRGAISA-N
XLogP7.20
TPSA161.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 159292869) is (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=N[C@@]2(CO1)c1cc(-c3c(F)ccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.
What is the InChIKey of (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is LAIOLVYRKPUKJA-JSWMRGAISA-N. The full InChI is InChI=1S/C24H20F2N4O3.C14H9BrClN3O2/c25-17-3-6-28-22(26)21(17)14-1-2-19-15(9-14)24(12-32-23(27)30-24)16-10-18(29-11-20(16)33-19)13-4-7-31-8-5-13;15-7-1-2-10-8(3-7)14(6-20-13(17)19-14)9-4-12(16)18-5-11(9)21-10/h1-3,6,9-11,13H,4-5,7-8,12H2,(H2,27,30);1-5H,6H2,(H2,17,19)/t24-;14-/m00/s1.
What are the key properties of (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 817.05 g/mol, XLogP of 7.20, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-(2,4-difluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 159292869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).