(4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide

C18H20BrNO — CID 22806575

IUPAC(4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide
SMILESBr.c1ccc(C2O[C@H]3CNCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C18H19NO.BrH/c1-2-6-13(7-3-1)18-16-9-5-4-8-14(16)15-10-11-19-12-17(15)20-18;/h1-9,15,17-19H,10-12H2;1H/t15-,17-,18?;/m0./s1
InChIKeyBIWLTPHKUFHWBB-BJXIUANTSA-N
MW346.27 g/mol
LogP3.83
Rot. Bonds1

About (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide

(4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide (PubChem CID 22806575) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide.

Molecular Properties

Compound Name(4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide
PubChem CID22806575
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide
SMILESBr.c1ccc(C2O[C@H]3CNCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C18H19NO.BrH/c1-2-6-13(7-3-1)18-16-9-5-4-8-14(16)15-10-11-19-12-17(15)20-18;/h1-9,15,17-19H,10-12H2;1H/t15-,17-,18?;/m0./s1
InChIKeyBIWLTPHKUFHWBB-BJXIUANTSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide?
The IUPAC name of (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide (CID 22806575) is (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide.
What is the SMILES notation for (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide?
The canonical SMILES for (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide is Br.c1ccc(C2O[C@H]3CNCC[C@H]3c3ccccc32)cc1.
What is the InChIKey of (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide?
The InChIKey is BIWLTPHKUFHWBB-BJXIUANTSA-N. The full InChI is InChI=1S/C18H19NO.BrH/c1-2-6-13(7-3-1)18-16-9-5-4-8-14(16)15-10-11-19-12-17(15)20-18;/h1-9,15,17-19H,10-12H2;1H/t15-,17-,18?;/m0./s1.
What are the key properties of (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide?
(4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide has a molecular weight of 346.27 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide is sourced from PubChem (CID 22806575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).