(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride

C17H17ClFNO2 — CID 67880524

IUPAC(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride
SMILESCl.Fc1cccc2c1O[C@@H]1CN(Cc3ccccc3)C[C@H]1O2
InChIInChI=1S/C17H16FNO2.ClH/c18-13-7-4-8-14-17(13)21-16-11-19(10-15(16)20-14)9-12-5-2-1-3-6-12;/h1-8,15-16H,9-11H2;1H/t15-,16-;/m1./s1
InChIKeyHWJXQTSANLQNJK-QNBGGDODSA-N
MW321.78 g/mol
LogP3.27
Rot. Bonds2

About (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride

(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride (PubChem CID 67880524) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride
PubChem CID67880524
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride
SMILESCl.Fc1cccc2c1O[C@@H]1CN(Cc3ccccc3)C[C@H]1O2
InChIInChI=1S/C17H16FNO2.ClH/c18-13-7-4-8-14-17(13)21-16-11-19(10-15(16)20-14)9-12-5-2-1-3-6-12;/h1-8,15-16H,9-11H2;1H/t15-,16-;/m1./s1
InChIKeyHWJXQTSANLQNJK-QNBGGDODSA-N
XLogP3.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride with MolForge

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Related Compounds

(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148
(3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole
CID 22839558
(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
CID 10378994
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(4aS,8aS)-3,7-dibenzyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazine
CID 10853443
2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid
CID 136583273
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]
CID 140589678
(2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl)methanol
CID 131676554
3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid
CID 167963621
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
[(2S,6S)-4-benzyl-6-cyclopropylmorpholin-2-yl]methanol
CID 139343303

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride (CID 67880524) is (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride is Cl.Fc1cccc2c1O[C@@H]1CN(Cc3ccccc3)C[C@H]1O2.
What is the InChIKey of (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride?
The InChIKey is HWJXQTSANLQNJK-QNBGGDODSA-N. The full InChI is InChI=1S/C17H16FNO2.ClH/c18-13-7-4-8-14-17(13)21-16-11-19(10-15(16)20-14)9-12-5-2-1-3-6-12;/h1-8,15-16H,9-11H2;1H/t15-,16-;/m1./s1.
What are the key properties of (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride?
(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride has a molecular weight of 321.78 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride is sourced from PubChem (CID 67880524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).