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

C17H16BrFN2O — CID 17437916

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1Cc1ccc(F)cc1Br
InChIInChI=1S/C17H16BrFN2O/c18-15-8-14(19)6-5-13(15)10-21-9-12-4-2-1-3-11(12)7-16(21)17(20)22/h1-6,8,16H,7,9-10H2,(H2,20,22)
InChIKeyFEMOMGFGCSYFOC-UHFFFAOYSA-N
MW363.23 g/mol
LogP3.00
Rot. Bonds3

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

2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 17437916) has the molecular formula C17H16BrFN2O and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID17437916
Molecular FormulaC17H16BrFN2O
Molecular Weight363.23 g/mol
Exact Mass362.04
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1Cc1ccc(F)cc1Br
InChIInChI=1S/C17H16BrFN2O/c18-15-8-14(19)6-5-13(15)10-21-9-12-4-2-1-3-11(12)7-16(21)17(20)22/h1-6,8,16H,7,9-10H2,(H2,20,22)
InChIKeyFEMOMGFGCSYFOC-UHFFFAOYSA-N
XLogP3.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41036854
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794927
2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 166323982
(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99951668
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
CID 46992453
4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906331

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 17437916) is 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)C1Cc2ccccc2CN1Cc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FEMOMGFGCSYFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O/c18-15-8-14(19)6-5-13(15)10-21-9-12-4-2-1-3-11(12)7-16(21)17(20)22/h1-6,8,16H,7,9-10H2,(H2,20,22).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 363.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 17437916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).