2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]

C19H27FN2O — CID 143885611

IUPAC2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]
SMILESCc1cc(F)ccc1C1CC2(CCC3COCCN32)CCN1C
InChIInChI=1S/C19H27FN2O/c1-14-11-15(20)3-4-17(14)18-12-19(7-8-21(18)2)6-5-16-13-23-10-9-22(16)19/h3-4,11,16,18H,5-10,12-13H2,1-2H3
InChIKeyNBRSNQFFKWLMGR-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.13
Rot. Bonds1

About 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]

2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine] (PubChem CID 143885611) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine].

Molecular Properties

Compound Name2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]
PubChem CID143885611
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]
SMILESCc1cc(F)ccc1C1CC2(CCC3COCCN32)CCN1C
InChIInChI=1S/C19H27FN2O/c1-14-11-15(20)3-4-17(14)18-12-19(7-8-21(18)2)6-5-16-13-23-10-9-22(16)19/h3-4,11,16,18H,5-10,12-13H2,1-2H3
InChIKeyNBRSNQFFKWLMGR-UHFFFAOYSA-N
XLogP3.13
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]?
The IUPAC name of 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine] (CID 143885611) is 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine].
What is the SMILES notation for 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]?
The canonical SMILES for 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine] is Cc1cc(F)ccc1C1CC2(CCC3COCCN32)CCN1C.
What is the InChIKey of 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]?
The InChIKey is NBRSNQFFKWLMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-14-11-15(20)3-4-17(14)18-12-19(7-8-21(18)2)6-5-16-13-23-10-9-22(16)19/h3-4,11,16,18H,5-10,12-13H2,1-2H3.
What are the key properties of 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]?
2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine] has a molecular weight of 318.44 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-fluoro-2-methylphenyl)-1'-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine] is sourced from PubChem (CID 143885611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).