methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

C18H17FN2O3 — CID 167779185

IUPACmethyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)Nc2ccc(F)cc2)Cc2ccccc21
InChIInChI=1S/C18H17FN2O3/c1-24-17(22)16-11-21(10-12-4-2-3-5-15(12)16)18(23)20-14-8-6-13(19)7-9-14/h2-9,16H,10-11H2,1H3,(H,20,23)
InChIKeyBALZAOFKJVBFJG-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.13
Rot. Bonds2

About methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 167779185) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID167779185
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Namemethyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)Nc2ccc(F)cc2)Cc2ccccc21
InChIInChI=1S/C18H17FN2O3/c1-24-17(22)16-11-21(10-12-4-2-3-5-15(12)16)18(23)20-14-8-6-13(19)7-9-14/h2-9,16H,10-11H2,1H3,(H,20,23)
InChIKeyBALZAOFKJVBFJG-UHFFFAOYSA-N
XLogP3.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 166246506
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534059
2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260999
4-amino-N-(4-fluorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 68909816
[2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 3693757
N-(4-fluorophenyl)-3-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 75401002
methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 31540480
methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 22466238
methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 167771928
methyl 5-[(4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130836
methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 166330750

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 167779185) is methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)C1CN(C(=O)Nc2ccc(F)cc2)Cc2ccccc21.
What is the InChIKey of methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is BALZAOFKJVBFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-24-17(22)16-11-21(10-12-4-2-3-5-15(12)16)18(23)20-14-8-6-13(19)7-9-14/h2-9,16H,10-11H2,1H3,(H,20,23).
What are the key properties of methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 328.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 167779185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).