(3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C14H18FN3O — CID 128625378

IUPAC(3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H18FN3O/c15-12-5-13(7-16-6-12)17-14(19)18-8-10-3-1-2-4-11(10)9-18/h5-7,10-11H,1-4,8-9H2,(H,17,19)/t10-,11+
InChIKeyMMUSDCXGAMXEJT-PHIMTYICSA-N
MW263.32 g/mol
LogP2.87
Rot. Bonds1

About (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 128625378) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID128625378
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H18FN3O/c15-12-5-13(7-16-6-12)17-14(19)18-8-10-3-1-2-4-11(10)9-18/h5-7,10-11H,1-4,8-9H2,(H,17,19)/t10-,11+
InChIKeyMMUSDCXGAMXEJT-PHIMTYICSA-N
XLogP2.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Related Compounds

N-(5-fluoro-3-pyridinyl)morpholine-4-carboxamide
CID 110872339
1-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114254226
N-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 146089895
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608
(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(5-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430795
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118
(2S,3R)-N-(5-fluoro-3-pyridinyl)-3-methyloxolane-2-carboxamide
CID 126793790
5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyridine-3-carboxylic acid
CID 66371481
4-[(5-fluoro-3-pyridinyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114254248
2-(aminomethyl)-N-(5-fluoro-3-pyridinyl)cyclopentane-1-carboxamide
CID 114254668
(3R)-N-(5-fluoro-3-pyridinyl)thiolane-3-carboxamide
CID 129349225

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 128625378) is (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is O=C(Nc1cncc(F)c1)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is MMUSDCXGAMXEJT-PHIMTYICSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-12-5-13(7-16-6-12)17-14(19)18-8-10-3-1-2-4-11(10)9-18/h5-7,10-11H,1-4,8-9H2,(H,17,19)/t10-,11+.
What are the key properties of (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 263.32 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-(5-fluoro-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 128625378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).