(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H18FNO3 — CID 51440874

IUPAC(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(CN2Cc3cc(F)ccc3C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H18FNO3/c1-23-16-6-2-12(3-7-16)10-20-11-14-8-15(19)5-4-13(14)9-17(20)18(21)22/h2-8,17H,9-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyYUDGDJUJNRHKDA-KRWDZBQOSA-N
MW315.34 g/mol
LogP2.85
Rot. Bonds4

About (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 51440874) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID51440874
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(CN2Cc3cc(F)ccc3C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H18FNO3/c1-23-16-6-2-12(3-7-16)10-20-11-14-8-15(19)5-4-13(14)9-17(20)18(21)22/h2-8,17H,9-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyYUDGDJUJNRHKDA-KRWDZBQOSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 132555225
7-chloro-2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432613
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxopyrrolidine-2-carboxylic acid
CID 82122955
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
(3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10274183
2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 117065760
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114430849

Frequently Asked Questions

What is the IUPAC name of (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 51440874) is (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(CN2Cc3cc(F)ccc3C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YUDGDJUJNRHKDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-23-16-6-2-12(3-7-16)10-20-11-14-8-15(19)5-4-13(14)9-17(20)18(21)22/h2-8,17H,9-11H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 315.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 51440874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).