(4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid

C22H28FNO5S — CID 88639736

IUPAC(4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid
SMILESCCCN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H20FNO2.C7H8O3S/c1-2-6-17-7-9-19-15-12-10-11(16)3-4-14(12)18-8-5-13(15)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,10,13,15H,2,5-9H2,1H3;2-5H,1H3,(H,8,9,10)/t13-,15-;/m1./s1
InChIKeyQHSJOUJPPZIZMO-SWYZXDRTSA-N
MW437.53 g/mol
LogP4.00
Rot. Bonds3

About (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid

(4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid (PubChem CID 88639736) has the molecular formula C22H28FNO5S and a molecular weight of 437.53 g/mol. Its IUPAC name is (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid
PubChem CID88639736
Molecular FormulaC22H28FNO5S
Molecular Weight437.53 g/mol
Exact Mass437.17
IUPAC Name(4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid
SMILESCCCN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H20FNO2.C7H8O3S/c1-2-6-17-7-9-19-15-12-10-11(16)3-4-14(12)18-8-5-13(15)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,10,13,15H,2,5-9H2,1H3;2-5H,1H3,(H,8,9,10)/t13-,15-;/m1./s1
InChIKeyQHSJOUJPPZIZMO-SWYZXDRTSA-N
XLogP4.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid?
The IUPAC name of (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid (CID 88639736) is (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid?
The canonical SMILES for (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid is CCCN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid?
The InChIKey is QHSJOUJPPZIZMO-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H20FNO2.C7H8O3S/c1-2-6-17-7-9-19-15-12-10-11(16)3-4-14(12)18-8-5-13(15)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,10,13,15H,2,5-9H2,1H3;2-5H,1H3,(H,8,9,10)/t13-,15-;/m1./s1.
What are the key properties of (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid?
(4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid has a molecular weight of 437.53 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bR)-10-fluoro-4-propyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88639736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).