2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

C20H30FIN4O — CID 109443314

IUPAC2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H29FN4O.HI/c1-23-20(25-12-15-4-2-3-5-16(15)13-25)24-11-17(19(22)26)10-14-6-8-18(21)9-7-14;/h6-9,15-17H,2-5,10-13H2,1H3,(H2,22,26)(H,23,24);1H
InChIKeyJQYGILHNMNLUBS-UHFFFAOYSA-N
MW488.39 g/mol
LogP2.79
Rot. Bonds5

About 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 109443314) has the molecular formula C20H30FIN4O and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
PubChem CID109443314
Molecular FormulaC20H30FIN4O
Molecular Weight488.39 g/mol
Exact Mass488.14
IUPAC Name2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H29FN4O.HI/c1-23-20(25-12-15-4-2-3-5-16(15)13-25)24-11-17(19(22)26)10-14-6-8-18(21)9-7-14;/h6-9,15-17H,2-5,10-13H2,1H3,(H2,22,26)(H,23,24);1H
InChIKeyJQYGILHNMNLUBS-UHFFFAOYSA-N
XLogP2.79
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 110959617
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Frequently Asked Questions

What is the IUPAC name of 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The IUPAC name of 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 109443314) is 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.
What is the SMILES notation for 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The canonical SMILES for 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is C/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CC2CCCCC2C1.I.
What is the InChIKey of 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The InChIKey is JQYGILHNMNLUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O.HI/c1-23-20(25-12-15-4-2-3-5-16(15)13-25)24-11-17(19(22)26)10-14-6-8-18(21)9-7-14;/h6-9,15-17H,2-5,10-13H2,1H3,(H2,22,26)(H,23,24);1H.
What are the key properties of 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 488.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 109443314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).