2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C18H17FN2O3 — CID 46347073

IUPAC2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2CCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H17FN2O3/c19-13-5-3-6-14(10-13)20-18(24)21-9-8-12-4-1-2-7-15(12)16(21)11-17(22)23/h1-7,10,16H,8-9,11H2,(H,20,24)(H,22,23)
InChIKeyDSTVKMOSGQCMCM-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.43
Rot. Bonds3

About 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 46347073) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID46347073
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2CCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H17FN2O3/c19-13-5-3-6-14(10-13)20-18(24)21-9-8-12-4-1-2-7-15(12)16(21)11-17(22)23/h1-7,10,16H,8-9,11H2,(H,20,24)(H,22,23)
InChIKeyDSTVKMOSGQCMCM-UHFFFAOYSA-N
XLogP3.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 46347073) is 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is O=C(O)CC1c2ccccc2CCN1C(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is DSTVKMOSGQCMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c19-13-5-3-6-14(10-13)20-18(24)21-9-8-12-4-1-2-7-15(12)16(21)11-17(22)23/h1-7,10,16H,8-9,11H2,(H,20,24)(H,22,23).
What are the key properties of 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 328.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 46347073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).