methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H19FN2O3 — CID 95985742

IUPACmethyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1ccccc1C
InChIInChI=1S/C19H19FN2O3/c1-12-5-3-4-6-16(12)21-18(23)17-15-11-14(20)8-7-13(15)9-10-22(17)19(24)25-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyDRZLFYPAKGHCBJ-KRWDZBQOSA-N
MW342.37 g/mol
LogP3.44
Rot. Bonds2

About methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 95985742) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID95985742
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Namemethyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1ccccc1C
InChIInChI=1S/C19H19FN2O3/c1-12-5-3-4-6-16(12)21-18(23)17-15-11-14(20)8-7-13(15)9-10-22(17)19(24)25-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyDRZLFYPAKGHCBJ-KRWDZBQOSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 95985742) is methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1ccccc1C.
What is the InChIKey of methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DRZLFYPAKGHCBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-12-5-3-4-6-16(12)21-18(23)17-15-11-14(20)8-7-13(15)9-10-22(17)19(24)25-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 95985742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).