2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide

C22H25FN2O3 — CID 118404473

IUPAC2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1[C@H](F)[C@@H]2OC(c3ccccc3)OC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C22H25FN2O3/c1-24-19(26)12-17-20(23)21-18(25(17)13-15-8-4-2-5-9-15)14-27-22(28-21)16-10-6-3-7-11-16/h2-11,17-18,20-22H,12-14H2,1H3,(H,24,26)/t17-,18-,20+,21-,22?/m1/s1
InChIKeyIZTLHQUDQLSAIR-GHMSFAMASA-N
MW384.45 g/mol
LogP2.83
Rot. Bonds5

About 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide

2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide (PubChem CID 118404473) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide
PubChem CID118404473
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1[C@H](F)[C@@H]2OC(c3ccccc3)OC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C22H25FN2O3/c1-24-19(26)12-17-20(23)21-18(25(17)13-15-8-4-2-5-9-15)14-27-22(28-21)16-10-6-3-7-11-16/h2-11,17-18,20-22H,12-14H2,1H3,(H,24,26)/t17-,18-,20+,21-,22?/m1/s1
InChIKeyIZTLHQUDQLSAIR-GHMSFAMASA-N
XLogP2.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide
CID 123770569
(1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 11038287
2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide
CID 90059695
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
benzyl (2R,4aR,7S,8R,8aR)-7-acetyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 15170697
(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one
CID 23255422
methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 166832012
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide?
The IUPAC name of 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide (CID 118404473) is 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide is CNC(=O)C[C@@H]1[C@H](F)[C@@H]2OC(c3ccccc3)OC[C@H]2N1Cc1ccccc1.
What is the InChIKey of 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide?
The InChIKey is IZTLHQUDQLSAIR-GHMSFAMASA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-24-19(26)12-17-20(23)21-18(25(17)13-15-8-4-2-5-9-15)14-27-22(28-21)16-10-6-3-7-11-16/h2-11,17-18,20-22H,12-14H2,1H3,(H,24,26)/t17-,18-,20+,21-,22?/m1/s1.
What are the key properties of 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide?
2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide has a molecular weight of 384.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide is sourced from PubChem (CID 118404473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).