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

C16H24FNO5S — CID 86742371

IUPAC(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid
SMILESCC(C)N1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.CS(=O)(=O)O
InChIInChI=1S/C15H20FNO2.CH4O3S/c1-10(2)17-6-8-19-15-12-9-11(16)3-4-14(12)18-7-5-13(15)17;1-5(2,3)4/h3-4,9-10,13,15H,5-8H2,1-2H3;1H3,(H,2,3,4)/t13-,15-;/m1./s1
InChIKeyHDPSPSKBPDJREC-SWYZXDRTSA-N
MW361.44 g/mol
LogP2.26
Rot. Bonds1

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

(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid (PubChem CID 86742371) has the molecular formula C16H24FNO5S and a molecular weight of 361.44 g/mol. Its IUPAC name is (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid.

Molecular Properties

Compound Name(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid
PubChem CID86742371
Molecular FormulaC16H24FNO5S
Molecular Weight361.44 g/mol
Exact Mass361.14
IUPAC Name(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid
SMILESCC(C)N1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.CS(=O)(=O)O
InChIInChI=1S/C15H20FNO2.CH4O3S/c1-10(2)17-6-8-19-15-12-9-11(16)3-4-14(12)18-7-5-13(15)17;1-5(2,3)4/h3-4,9-10,13,15H,5-8H2,1-2H3;1H3,(H,2,3,4)/t13-,15-;/m1./s1
InChIKeyHDPSPSKBPDJREC-SWYZXDRTSA-N
XLogP2.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.26
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-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid?
The IUPAC name of (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid (CID 86742371) is (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid.
What is the SMILES notation for (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid?
The canonical SMILES for (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid is CC(C)N1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.CS(=O)(=O)O.
What is the InChIKey of (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid?
The InChIKey is HDPSPSKBPDJREC-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H20FNO2.CH4O3S/c1-10(2)17-6-8-19-15-12-9-11(16)3-4-14(12)18-7-5-13(15)17;1-5(2,3)4/h3-4,9-10,13,15H,5-8H2,1-2H3;1H3,(H,2,3,4)/t13-,15-;/m1./s1.
What are the key properties of (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid?
(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid has a molecular weight of 361.44 g/mol, XLogP of 2.26, 1 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-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid is sourced from PubChem (CID 86742371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).