methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C24H21FN2O3 — CID 42691607

IUPACmethyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O3/c1-30-23(28)20-8-4-5-9-21(20)26-24(29)27-15-14-16-6-2-3-7-19(16)22(27)17-10-12-18(25)13-11-17/h2-13,22H,14-15H2,1H3,(H,26,29)
InChIKeyVCDQTGYEZKTTLE-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.79
Rot. Bonds3

About methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 42691607) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID42691607
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Namemethyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O3/c1-30-23(28)20-8-4-5-9-21(20)26-24(29)27-15-14-16-6-2-3-7-19(16)22(27)17-10-12-18(25)13-11-17/h2-13,22H,14-15H2,1H3,(H,26,29)
InChIKeyVCDQTGYEZKTTLE-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 42691607) is methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is VCDQTGYEZKTTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-30-23(28)20-8-4-5-9-21(20)26-24(29)27-15-14-16-6-2-3-7-19(16)22(27)17-10-12-18(25)13-11-17/h2-13,22H,14-15H2,1H3,(H,26,29).
What are the key properties of methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 404.44 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 42691607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).