5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide

C17H23FN2O3 — CID 123908325

IUPAC5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
SMILESCNC(=O)C1C2OC(C)(C)OC2C(F)CN1Cc1ccccc1
InChIInChI=1S/C17H23FN2O3/c1-17(2)22-14-12(18)10-20(9-11-7-5-4-6-8-11)13(15(14)23-17)16(21)19-3/h4-8,12-15H,9-10H2,1-3H3,(H,19,21)
InChIKeyCHOHMGVXSRAKKK-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.48
Rot. Bonds3

About 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide

5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (PubChem CID 123908325) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
PubChem CID123908325
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
SMILESCNC(=O)C1C2OC(C)(C)OC2C(F)CN1Cc1ccccc1
InChIInChI=1S/C17H23FN2O3/c1-17(2)22-14-12(18)10-20(9-11-7-5-4-6-8-11)13(15(14)23-17)16(21)19-3/h4-8,12-15H,9-10H2,1-3H3,(H,19,21)
InChIKeyCHOHMGVXSRAKKK-UHFFFAOYSA-N
XLogP1.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064471
(2R,3R,4S,5R)-1-benzyl-3,4-difluoro-N,5-dimethylpiperidine-2-carboxamide
CID 118459844
(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064715
[(3aR,4S,6R,7R,7aR)-5-benzyl-2,2,6-trimethyl-4-(methylcarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] benzoate
CID 118461036
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
[(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate
CID 118459842
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate
CID 10661241
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
(1R,5R,7S)-3-benzyl-N-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10332919
(2S)-1-benzyl-N-methyl-4-propan-2-ylpiperazine-2-carboxamide
CID 95827904

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (CID 123908325) is 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is CNC(=O)C1C2OC(C)(C)OC2C(F)CN1Cc1ccccc1.
What is the InChIKey of 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The InChIKey is CHOHMGVXSRAKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-17(2)22-14-12(18)10-20(9-11-7-5-4-6-8-11)13(15(14)23-17)16(21)19-3/h4-8,12-15H,9-10H2,1-3H3,(H,19,21).
What are the key properties of 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide has a molecular weight of 322.38 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 123908325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).