(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H21FN2O3S — CID 110644446

IUPAC(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccccc1F)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc2C1
InChIInChI=1S/C20H21FN2O3S/c21-19-6-2-1-5-18(19)20(24)22-12-9-15-7-8-17(13-16(15)14-22)27(25,26)23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12,14H2
InChIKeyMLQMNPCGUMJFFY-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.81
Rot. Bonds3

About (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 110644446) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID110644446
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccccc1F)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc2C1
InChIInChI=1S/C20H21FN2O3S/c21-19-6-2-1-5-18(19)20(24)22-12-9-15-7-8-17(13-16(15)14-22)27(25,26)23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12,14H2
InChIKeyMLQMNPCGUMJFFY-UHFFFAOYSA-N
XLogP2.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17421426
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
(2-methylpyrazol-3-yl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70769575
(2-fluorophenyl)-[7-(1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 82175783
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
N-[2-[(2-fluorobenzoyl)amino]ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 55973791
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 110644446) is (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccccc1F)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc2C1.
What is the InChIKey of (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MLQMNPCGUMJFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c21-19-6-2-1-5-18(19)20(24)22-12-9-15-7-8-17(13-16(15)14-22)27(25,26)23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12,14H2.
What are the key properties of (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 388.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 110644446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).