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

C17H14ClF2NO — CID 17067286

IUPAC(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1c(Cl)cc(C(=O)N2CCc3ccccc3C2)c(F)c1F
InChIInChI=1S/C17H14ClF2NO/c1-10-14(18)8-13(16(20)15(10)19)17(22)21-7-6-11-4-2-3-5-12(11)9-21/h2-5,8H,6-7,9H2,1H3
InChIKeyVSTWKPOIHXVICL-UHFFFAOYSA-N
MW321.75 g/mol
LogP4.13
Rot. Bonds1

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

(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 17067286) has the molecular formula C17H14ClF2NO and a molecular weight of 321.75 g/mol. Its IUPAC name is (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID17067286
Molecular FormulaC17H14ClF2NO
Molecular Weight321.75 g/mol
Exact Mass321.07
IUPAC Name(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1c(Cl)cc(C(=O)N2CCc3ccccc3C2)c(F)c1F
InChIInChI=1S/C17H14ClF2NO/c1-10-14(18)8-13(16(20)15(10)19)17(22)21-7-6-11-4-2-3-5-12(11)9-21/h2-5,8H,6-7,9H2,1H3
InChIKeyVSTWKPOIHXVICL-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-2-(methylamino)-4-pyridinyl]methanone
CID 105384411
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol
CID 156753312
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 36674970
3,4-dihydro-1H-isoquinolin-2-yl-(3-methoxynaphthalen-2-yl)methanone
CID 9113222
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 79933620
(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 728261

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 17067286) is (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1c(Cl)cc(C(=O)N2CCc3ccccc3C2)c(F)c1F.
What is the InChIKey of (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VSTWKPOIHXVICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO/c1-10-14(18)8-13(16(20)15(10)19)17(22)21-7-6-11-4-2-3-5-12(11)9-21/h2-5,8H,6-7,9H2,1H3.
What are the key properties of (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 321.75 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 17067286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).