(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C16H19FN2O — CID 72872228

IUPAC(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1F
InChIInChI=1S/C16H19FN2O/c1-11-6-7-14(8-15(11)17)18-16(20)19-9-12-4-2-3-5-13(12)10-19/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,18,20)/t12-,13+
InChIKeyIRGNXSXSVBDIND-BETUJISGSA-N
MW274.34 g/mol
LogP3.56
Rot. Bonds1

About (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 72872228) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID72872228
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1F
InChIInChI=1S/C16H19FN2O/c1-11-6-7-14(8-15(11)17)18-16(20)19-9-12-4-2-3-5-13(12)10-19/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,18,20)/t12-,13+
InChIKeyIRGNXSXSVBDIND-BETUJISGSA-N
XLogP3.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide with MolForge

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Related Compounds

(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
N-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1-carboxamide
CID 17087793
(2R)-N-(3-fluoro-4-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 134804446
3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide
CID 144845910
(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 74241927
1-acetyl-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90511941
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
CID 71992678
N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71992327
N-(3-fluoro-4-methylphenyl)-2-phenylmorpholine-4-carboxamide
CID 86987031
4-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)piperidine-1-carboxamide;dihydrochloride
CID 155823381
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 72872228) is (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is Cc1ccc(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1F.
What is the InChIKey of (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is IRGNXSXSVBDIND-BETUJISGSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-11-6-7-14(8-15(11)17)18-16(20)19-9-12-4-2-3-5-13(12)10-19/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,18,20)/t12-,13+.
What are the key properties of (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 274.34 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 72872228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).