(4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride

C13H17ClFNO2 — CID 70404477

IUPAC(4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
SMILESCN1CCO[C@H]2c3cc(F)ccc3OCC[C@@H]21.Cl
InChIInChI=1S/C13H16FNO2.ClH/c1-15-5-7-17-13-10-8-9(14)2-3-12(10)16-6-4-11(13)15;/h2-3,8,11,13H,4-7H2,1H3;1H/t11-,13-;/m0./s1
InChIKeyBREGMPMSPKYTTP-JZKFLRDJSA-N
MW273.73 g/mol
LogP2.40
Rot. Bonds

About (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride

(4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride (PubChem CID 70404477) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
PubChem CID70404477
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name(4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
SMILESCN1CCO[C@H]2c3cc(F)ccc3OCC[C@@H]21.Cl
InChIInChI=1S/C13H16FNO2.ClH/c1-15-5-7-17-13-10-8-9(14)2-3-12(10)16-6-4-11(13)15;/h2-3,8,11,13H,4-7H2,1H3;1H/t11-,13-;/m0./s1
InChIKeyBREGMPMSPKYTTP-JZKFLRDJSA-N
XLogP2.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride (CID 70404477) is (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride is CN1CCO[C@H]2c3cc(F)ccc3OCC[C@@H]21.Cl.
What is the InChIKey of (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride?
The InChIKey is BREGMPMSPKYTTP-JZKFLRDJSA-N. The full InChI is InChI=1S/C13H16FNO2.ClH/c1-15-5-7-17-13-10-8-9(14)2-3-12(10)16-6-4-11(13)15;/h2-3,8,11,13H,4-7H2,1H3;1H/t11-,13-;/m0./s1.
What are the key properties of (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride?
(4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride has a molecular weight of 273.73 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 70404477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).