2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

C19H17FN4O4 — CID 23377828

IUPAC2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3=O)c(F)c1
InChIInChI=1S/C19H17FN4O4/c20-15-8-11(17(21)22)1-3-14(15)18(27)23-12-2-4-13-10(7-12)5-6-24(19(13)28)9-16(25)26/h1-4,7-8H,5-6,9H2,(H3,21,22)(H,23,27)(H,25,26)
InChIKeyCWSTZELIUWPFNF-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.44
Rot. Bonds5

About 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (PubChem CID 23377828) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
PubChem CID23377828
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3=O)c(F)c1
InChIInChI=1S/C19H17FN4O4/c20-15-8-11(17(21)22)1-3-14(15)18(27)23-12-2-4-13-10(7-12)5-6-24(19(13)28)9-16(25)26/h1-4,7-8H,5-6,9H2,(H3,21,22)(H,23,27)(H,25,26)
InChIKeyCWSTZELIUWPFNF-UHFFFAOYSA-N
XLogP1.44
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 15483872
tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10550158
4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
CID 161285547
4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide
CID 59079902
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70085230
2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 18427832
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
CID 171346481

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (CID 23377828) is 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3=O)c(F)c1.
What is the InChIKey of 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The InChIKey is CWSTZELIUWPFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c20-15-8-11(17(21)22)1-3-14(15)18(27)23-12-2-4-13-10(7-12)5-6-24(19(13)28)9-16(25)26/h1-4,7-8H,5-6,9H2,(H3,21,22)(H,23,27)(H,25,26).
What are the key properties of 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid has a molecular weight of 384.37 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 23377828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).