(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride

C86H105BrCl2F3N9O5PPd+ — CID 157099255

IUPAC(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride
SMILESCC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.COC(C)(C)C.Cl.NC1=N[C@@]2(COC1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCC(F)(F)CC3)cc12.NC1=N[C@@]2(COC1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.[NH-]CCc1[c-]cccc1.[Pd+2]
InChIInChI=1S/C33H49P.C25H22F3N5O2.C15H11BrClN3O2.C8H9N.C5H12O.ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;26-22-17(2-1-7-30-22)15-3-4-20-18(10-15)25(14-34-13-21(29)32-25)19-11-16(12-31-23(19)35-20)33-8-5-24(27,28)6-9-33;16-8-1-2-11-9(3-8)15(7-21-6-14(18)20-15)10-4-13(17)19-5-12(10)22-11;9-7-6-8-4-2-1-3-5-8;1-5(2,3)6-4;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-4,7,10-12H,5-6,8-9,13-14H2,(H2,29,32);1-5H,6-7H2,(H2,18,20);1-4,9H,6-7H2;1-4H3;1H;/q;;;-2;;;+2/p+1/t;25-;15-;;;;/m.00..../s1
InChIKeyBUFWCYSQHZKISQ-KNUUAXDWSA-O
MW1690.04 g/mol
LogP21.65
Rot. Bonds11

About (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride

(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride (PubChem CID 157099255) has the molecular formula C86H105BrCl2F3N9O5PPd+ and a molecular weight of 1690.04 g/mol. Its IUPAC name is (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride.

Molecular Properties

Compound Name(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride
PubChem CID157099255
Molecular FormulaC86H105BrCl2F3N9O5PPd+
Molecular Weight1690.04 g/mol
Exact Mass1686.55
IUPAC Name(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride
SMILESCC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.COC(C)(C)C.Cl.NC1=N[C@@]2(COC1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCC(F)(F)CC3)cc12.NC1=N[C@@]2(COC1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.[NH-]CCc1[c-]cccc1.[Pd+2]
InChIInChI=1S/C33H49P.C25H22F3N5O2.C15H11BrClN3O2.C8H9N.C5H12O.ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;26-22-17(2-1-7-30-22)15-3-4-20-18(10-15)25(14-34-13-21(29)32-25)19-11-16(12-31-23(19)35-20)33-8-5-24(27,28)6-9-33;16-8-1-2-11-9(3-8)15(7-21-6-14(18)20-15)10-4-13(17)19-5-12(10)22-11;9-7-6-8-4-2-1-3-5-8;1-5(2,3)6-4;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-4,7,10-12H,5-6,8-9,13-14H2,(H2,29,32);1-5H,6-7H2,(H2,18,20);1-4,9H,6-7H2;1-4H3;1H;/q;;;-2;;;+2/p+1/t;25-;15-;;;;/m.00..../s1
InChIKeyBUFWCYSQHZKISQ-KNUUAXDWSA-O
XLogP21.65
TPSA188.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.04
LogP ≤ 521.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride?
The IUPAC name of (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride (CID 157099255) is (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride.
What is the SMILES notation for (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride?
The canonical SMILES for (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride is CC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.COC(C)(C)C.Cl.NC1=N[C@@]2(COC1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCC(F)(F)CC3)cc12.NC1=N[C@@]2(COC1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.[NH-]CCc1[c-]cccc1.[Pd+2].
What is the InChIKey of (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride?
The InChIKey is BUFWCYSQHZKISQ-KNUUAXDWSA-O. The full InChI is InChI=1S/C33H49P.C25H22F3N5O2.C15H11BrClN3O2.C8H9N.C5H12O.ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;26-22-17(2-1-7-30-22)15-3-4-20-18(10-15)25(14-34-13-21(29)32-25)19-11-16(12-31-23(19)35-20)33-8-5-24(27,28)6-9-33;16-8-1-2-11-9(3-8)15(7-21-6-14(18)20-15)10-4-13(17)19-5-12(10)22-11;9-7-6-8-4-2-1-3-5-8;1-5(2,3)6-4;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-4,7,10-12H,5-6,8-9,13-14H2,(H2,29,32);1-5H,6-7H2,(H2,18,20);1-4,9H,6-7H2;1-4H3;1H;/q;;;-2;;;+2/p+1/t;25-;15-;;;;/m.00..../s1.
What are the key properties of (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride?
(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride has a molecular weight of 1690.04 g/mol, XLogP of 21.65, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;(5S)-3'-(4,4-difluoropiperidin-1-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;2-methoxy-2-methylpropane;palladium(2+);2-phenylethylazanide;hydrochloride is sourced from PubChem (CID 157099255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).