(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H14F3NO — CID 86954607

IUPAC(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H14F3NO/c1-10-15-8-12(18)3-2-11(15)6-7-21(10)17(22)14-5-4-13(19)9-16(14)20/h2-5,8-10H,6-7H2,1H3
InChIKeyNHMYNGCTJBDGRQ-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.86
Rot. Bonds1

About (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 86954607) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID86954607
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H14F3NO/c1-10-15-8-12(18)3-2-11(15)6-7-21(10)17(22)14-5-4-13(19)9-16(14)20/h2-5,8-10H,6-7H2,1H3
InChIKeyNHMYNGCTJBDGRQ-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Launch Full Analysis

Related Compounds

(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone
CID 86954695
(2-fluorophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289197
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone
CID 110289237
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954520
5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
CID 96528884
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646
4-[[4-fluoro-3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 177371729
methyl 4-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570175
methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570176
1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 96521690

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 86954607) is (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2cc(F)ccc2CCN1C(=O)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is NHMYNGCTJBDGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-10-15-8-12(18)3-2-11(15)6-7-21(10)17(22)14-5-4-13(19)9-16(14)20/h2-5,8-10H,6-7H2,1H3.
What are the key properties of (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 305.30 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 86954607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).