(2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide

C21H30FN3O2 — CID 143885628

IUPAC(2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
SMILESCNC(=O)N1CCC2(CC[C@@]3(C)COCCN23)C[C@@H]1c1ccc(F)cc1C
InChIInChI=1S/C21H30FN3O2/c1-15-12-16(22)4-5-17(15)18-13-21(8-9-24(18)19(26)23-3)7-6-20(2)14-27-11-10-25(20)21/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,23,26)/t18-,20+,21?/m1/s1
InChIKeyNZIAIWCLTQWJNI-LGWYJFNUSA-N
MW375.49 g/mol
LogP3.23
Rot. Bonds1

About (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide

(2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide (PubChem CID 143885628) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
PubChem CID143885628
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
SMILESCNC(=O)N1CCC2(CC[C@@]3(C)COCCN23)C[C@@H]1c1ccc(F)cc1C
InChIInChI=1S/C21H30FN3O2/c1-15-12-16(22)4-5-17(15)18-13-21(8-9-24(18)19(26)23-3)7-6-20(2)14-27-11-10-25(20)21/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,23,26)/t18-,20+,21?/m1/s1
InChIKeyNZIAIWCLTQWJNI-LGWYJFNUSA-N
XLogP3.23
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

(2R)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-oxopiperidine-1-carboxamide
CID 150459355
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
(2'R,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
CID 162561265
2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide
CID 142832547
(2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid
CID 68978855
(5-fluoro-2-methylphenyl)-(9-oxa-6-azaspiro[4.5]decan-6-yl)methanone
CID 86771080
N-(5-fluoro-2-methylphenyl)morpholine-4-carboxamide
CID 3250588
(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid
CID 87644032
N-(5-fluoro-2-methylphenyl)-3,3-dimethylpyrrolidine-1-carboxamide
CID 69203446
2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 22037098
[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
CID 88991814
(2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide
CID 87610808

Frequently Asked Questions

What is the IUPAC name of (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide?
The IUPAC name of (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide (CID 143885628) is (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide is CNC(=O)N1CCC2(CC[C@@]3(C)COCCN23)C[C@@H]1c1ccc(F)cc1C.
What is the InChIKey of (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide?
The InChIKey is NZIAIWCLTQWJNI-LGWYJFNUSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-15-12-16(22)4-5-17(15)18-13-21(8-9-24(18)19(26)23-3)7-6-20(2)14-27-11-10-25(20)21/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,23,26)/t18-,20+,21?/m1/s1.
What are the key properties of (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide?
(2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,8aS)-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 143885628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).