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

C16H14BrClN2O — CID 104896096

IUPAC(3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1Cl)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H14BrClN2O/c17-12-5-6-14(13(18)8-12)20-16(21)15-7-10-3-1-2-4-11(10)9-19-15/h1-6,8,15,19H,7,9H2,(H,20,21)/t15-/m0/s1
InChIKeyVXSVJOOXWFILDY-HNNXBMFYSA-N
MW365.66 g/mol
LogP3.76
Rot. Bonds2

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

(3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896096) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896096
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name(3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1Cl)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H14BrClN2O/c17-12-5-6-14(13(18)8-12)20-16(21)15-7-10-3-1-2-4-11(10)9-19-15/h1-6,8,15,19H,7,9H2,(H,20,21)/t15-/m0/s1
InChIKeyVXSVJOOXWFILDY-HNNXBMFYSA-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

(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896196
N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103479491
N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 81497243
N-(4-chloro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 83167588
N-(2,6-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107599706
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-hydroxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 79590378
(3S)-N-(5-chloro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28893634
(3R)-N-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28514089
N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43124629
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896096) is (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1ccc(Br)cc1Cl)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is VXSVJOOXWFILDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c17-12-5-6-14(13(18)8-12)20-16(21)15-7-10-3-1-2-4-11(10)9-19-15/h1-6,8,15,19H,7,9H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(4-bromo-2-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 (3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).