N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H14BrClN2O — CID 103479491

IUPACN-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1Br)C1Cc2ccccc2CN1
InChIInChI=1S/C16H14BrClN2O/c17-15-12(18)6-3-7-13(15)20-16(21)14-8-10-4-1-2-5-11(10)9-19-14/h1-7,14,19H,8-9H2,(H,20,21)
InChIKeyHHYIUFKKCIGYCB-UHFFFAOYSA-N
MW365.66 g/mol
LogP3.76
Rot. Bonds2

About N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 103479491) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID103479491
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC NameN-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1Br)C1Cc2ccccc2CN1
InChIInChI=1S/C16H14BrClN2O/c17-15-12(18)6-3-7-13(15)20-16(21)14-8-10-4-1-2-5-11(10)9-19-14/h1-7,14,19H,8-9H2,(H,20,21)
InChIKeyHHYIUFKKCIGYCB-UHFFFAOYSA-N
XLogP3.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 81497243
(3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896096
N-(2,6-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107599706
N-(4-chloro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 83167588
N-(2-hydroxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 79590378
(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896196
N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107126797
N-(2-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24690302
N-(3-chloro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103094263
N-(2-bromo-3-chlorophenyl)-1,3-thiazolidine-4-carboxamide
CID 103479490
(3R)-N-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28514089
(3S)-N-(5-chloro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28893634

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 103479491) is N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1cccc(Cl)c1Br)C1Cc2ccccc2CN1.
What is the InChIKey of N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is HHYIUFKKCIGYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c17-15-12(18)6-3-7-13(15)20-16(21)14-8-10-4-1-2-5-11(10)9-19-14/h1-7,14,19H,8-9H2,(H,20,21).
What are the key properties of N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 365.66 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 103479491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).