(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H16ClNO2 — CID 81041263

IUPAC(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCc3ccc(O)cc3C2)c1
InChIInChI=1S/C17H16ClNO2/c1-11-6-13(8-15(18)7-11)17(21)19-5-4-12-2-3-16(20)9-14(12)10-19/h2-3,6-9,20H,4-5,10H2,1H3
InChIKeyLGKSLBBIMLJITQ-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.55
Rot. Bonds1

About (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 81041263) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID81041263
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCc3ccc(O)cc3C2)c1
InChIInChI=1S/C17H16ClNO2/c1-11-6-13(8-15(18)7-11)17(21)19-5-4-12-2-3-16(20)9-14(12)10-19/h2-3,6-9,20H,4-5,10H2,1H3
InChIKeyLGKSLBBIMLJITQ-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115532907
(4-bromo-3-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115771056
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 60962963
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82809173
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 47180831
furan-2-yl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47284651
(3-amino-2-chlorophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115930372
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,2-oxazol-5-yl)methanone
CID 61328701
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
CID 110678059

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 81041263) is (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1cc(Cl)cc(C(=O)N2CCc3ccc(O)cc3C2)c1.
What is the InChIKey of (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is LGKSLBBIMLJITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-11-6-13(8-15(18)7-11)17(21)19-5-4-12-2-3-16(20)9-14(12)10-19/h2-3,6-9,20H,4-5,10H2,1H3.
What are the key properties of (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 301.77 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 81041263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).