[(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane

C16H18BrClN3OP — CID 139341153

IUPAC[(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane
SMILESPN1CCO[C@H]2CN(c3c(Cl)cnc4ccc(Br)cc34)CCC21
InChIInChI=1S/C16H18BrClN3OP/c17-10-1-2-13-11(7-10)16(12(18)8-19-13)20-4-3-14-15(9-20)22-6-5-21(14)23/h1-2,7-8,14-15H,3-6,9,23H2/t14?,15-/m0/s1
InChIKeyGSZZNGUEEVXXJD-LOACHALJSA-N
MW414.67 g/mol
LogP3.72
Rot. Bonds1

About [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane

[(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane (PubChem CID 139341153) has the molecular formula C16H18BrClN3OP and a molecular weight of 414.67 g/mol. Its IUPAC name is [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane.

Molecular Properties

Compound Name[(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane
PubChem CID139341153
Molecular FormulaC16H18BrClN3OP
Molecular Weight414.67 g/mol
Exact Mass413.01
IUPAC Name[(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane
SMILESPN1CCO[C@H]2CN(c3c(Cl)cnc4ccc(Br)cc34)CCC21
InChIInChI=1S/C16H18BrClN3OP/c17-10-1-2-13-11(7-10)16(12(18)8-19-13)20-4-3-14-15(9-20)22-6-5-21(14)23/h1-2,7-8,14-15H,3-6,9,23H2/t14?,15-/m0/s1
InChIKeyGSZZNGUEEVXXJD-LOACHALJSA-N
XLogP3.72
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane?
The IUPAC name of [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane (CID 139341153) is [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane.
What is the SMILES notation for [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane?
The canonical SMILES for [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane is PN1CCO[C@H]2CN(c3c(Cl)cnc4ccc(Br)cc34)CCC21.
What is the InChIKey of [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane?
The InChIKey is GSZZNGUEEVXXJD-LOACHALJSA-N. The full InChI is InChI=1S/C16H18BrClN3OP/c17-10-1-2-13-11(7-10)16(12(18)8-19-13)20-4-3-14-15(9-20)22-6-5-21(14)23/h1-2,7-8,14-15H,3-6,9,23H2/t14?,15-/m0/s1.
What are the key properties of [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane?
[(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane has a molecular weight of 414.67 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-6-(6-bromo-3-chloroquinolin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]phosphane is sourced from PubChem (CID 139341153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).