(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H19FN2O2 — CID 41036854

IUPAC(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O2/c19-15-5-7-16(8-6-15)23-10-9-21-12-14-4-2-1-3-13(14)11-17(21)18(20)22/h1-8,17H,9-12H2,(H2,20,22)/t17-/m0/s1
InChIKeyROTJHWVYSMFHAT-KRWDZBQOSA-N
MW314.36 g/mol
LogP2.12
Rot. Bonds5

About (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41036854) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41036854
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O2/c19-15-5-7-16(8-6-15)23-10-9-21-12-14-4-2-1-3-13(14)11-17(21)18(20)22/h1-8,17H,9-12H2,(H2,20,22)/t17-/m0/s1
InChIKeyROTJHWVYSMFHAT-KRWDZBQOSA-N
XLogP2.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid
CID 157270107
4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 86280673
2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 77091038
(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040204
(3S)-2-[4-(4-acetylphenoxy)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41075657
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42957759
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381869
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41036854) is (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1.
What is the InChIKey of (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ROTJHWVYSMFHAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-15-5-7-16(8-6-15)23-10-9-21-12-14-4-2-1-3-13(14)11-17(21)18(20)22/h1-8,17H,9-12H2,(H2,20,22)/t17-/m0/s1.
What are the key properties of (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 314.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41036854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).