4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid

C21H23FN2O3 — CID 122028253

IUPAC4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)N1CCc2c(F)cccc2C1
InChIInChI=1S/C21H23FN2O3/c22-19-8-4-7-16-14-24(12-11-18(16)19)21(27)23-17(9-10-20(25)26)13-15-5-2-1-3-6-15/h1-8,17H,9-14H2,(H,23,27)(H,25,26)
InChIKeyYNLKOXOLKFFYLV-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.37
Rot. Bonds6

About 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid

4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid (PubChem CID 122028253) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid
PubChem CID122028253
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)N1CCc2c(F)cccc2C1
InChIInChI=1S/C21H23FN2O3/c22-19-8-4-7-16-14-24(12-11-18(16)19)21(27)23-17(9-10-20(25)26)13-15-5-2-1-3-6-15/h1-8,17H,9-14H2,(H,23,27)(H,25,26)
InChIKeyYNLKOXOLKFFYLV-UHFFFAOYSA-N
XLogP3.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid with MolForge

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-5-phenylpentanoic acid
CID 122027205
4-[(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid
CID 122027119
5-phenyl-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 122028250
4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027125
4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
4-[(4,4-difluoro-3-methylpiperidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027602
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 122027508
4-[[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027397
4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
4-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)amino]-5-phenylpentanoic acid
CID 122027724

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid (CID 122028253) is 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)N1CCc2c(F)cccc2C1.
What is the InChIKey of 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid?
The InChIKey is YNLKOXOLKFFYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-19-8-4-7-16-14-24(12-11-18(16)19)21(27)23-17(9-10-20(25)26)13-15-5-2-1-3-6-15/h1-8,17H,9-14H2,(H,23,27)(H,25,26).
What are the key properties of 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid?
4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid has a molecular weight of 370.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122028253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).