methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H18BrFN2O3 — CID 71794243

IUPACmethyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCc1ccccc1F
InChIInChI=1S/C19H18BrFN2O3/c1-26-19(25)23-9-8-12-6-7-14(20)10-15(12)17(23)18(24)22-11-13-4-2-3-5-16(13)21/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)
InChIKeyIHXCVXZMIBGCQK-UHFFFAOYSA-N
MW421.27 g/mol
LogP3.57
Rot. Bonds3

About methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71794243) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71794243
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Namemethyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCc1ccccc1F
InChIInChI=1S/C19H18BrFN2O3/c1-26-19(25)23-9-8-12-6-7-14(20)10-15(12)17(23)18(24)22-11-13-4-2-3-5-16(13)21/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)
InChIKeyIHXCVXZMIBGCQK-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71794243) is methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCc1ccccc1F.
What is the InChIKey of methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IHXCVXZMIBGCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c1-26-19(25)23-9-8-12-6-7-14(20)10-15(12)17(23)18(24)22-11-13-4-2-3-5-16(13)21/h2-7,10,17H,8-9,11H2,1H3,(H,22,24).
What are the key properties of methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 421.27 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-1-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71794243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).