4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid

C14H17FN2O3 — CID 122022954

IUPAC4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C14H17FN2O3/c15-12-4-3-11-9-17(7-5-10(11)8-12)14(20)16-6-1-2-13(18)19/h3-4,8H,1-2,5-7,9H2,(H,16,20)(H,18,19)
InChIKeyLNVVRWBJSSCQCA-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.76
Rot. Bonds4

About 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid

4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (PubChem CID 122022954) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
PubChem CID122022954
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C14H17FN2O3/c15-12-4-3-11-9-17(7-5-10(11)8-12)14(20)16-6-1-2-13(18)19/h3-4,8H,1-2,5-7,9H2,(H,16,20)(H,18,19)
InChIKeyLNVVRWBJSSCQCA-UHFFFAOYSA-N
XLogP1.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420
4-(5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonylamino)butanoic acid
CID 122023007
4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
CID 122022714
4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021791
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 136534921
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861
2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999743
4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
CID 122022780
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (CID 122022954) is 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)N1CCc2cc(F)ccc2C1.
What is the InChIKey of 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The InChIKey is LNVVRWBJSSCQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-12-4-3-11-9-17(7-5-10(11)8-12)14(20)16-6-1-2-13(18)19/h3-4,8H,1-2,5-7,9H2,(H,16,20)(H,18,19).
What are the key properties of 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).