(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H15Cl2FN2O — CID 86954520

IUPAC(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1cc(Cl)c(Cl)n1C
InChIInChI=1S/C16H15Cl2FN2O/c1-9-12-7-11(19)4-3-10(12)5-6-21(9)16(22)14-8-13(17)15(18)20(14)2/h3-4,7-9H,5-6H2,1-2H3
InChIKeyHTTCGGGVAXGOBA-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.23
Rot. Bonds1

About (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 86954520) has the molecular formula C16H15Cl2FN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID86954520
Molecular FormulaC16H15Cl2FN2O
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1cc(Cl)c(Cl)n1C
InChIInChI=1S/C16H15Cl2FN2O/c1-9-12-7-11(19)4-3-10(12)5-6-21(9)16(22)14-8-13(17)15(18)20(14)2/h3-4,7-9H,5-6H2,1-2H3
InChIKeyHTTCGGGVAXGOBA-UHFFFAOYSA-N
XLogP4.23
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
(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)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
(1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97445913
5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
CID 96528884
2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide
CID 86954629
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone
CID 86954695
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
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416501

Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 86954520) is (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2cc(F)ccc2CCN1C(=O)c1cc(Cl)c(Cl)n1C.
What is the InChIKey of (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is HTTCGGGVAXGOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN2O/c1-9-12-7-11(19)4-3-10(12)5-6-21(9)16(22)14-8-13(17)15(18)20(14)2/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 341.21 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 86954520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).