(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone

C20H21ClFNO4S — CID 70951696

IUPAC(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone
SMILESC[C@@H](CF)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C20H21ClFNO4S/c1-13(11-22)27-19-6-5-17(28(2,25)26)10-18(19)20(24)23-8-7-14-9-16(21)4-3-15(14)12-23/h3-6,9-10,13H,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyBKOKCLSMPDBYMB-ZDUSSCGKSA-N
MW425.91 g/mol
LogP3.68
Rot. Bonds5

About (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone

(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone (PubChem CID 70951696) has the molecular formula C20H21ClFNO4S and a molecular weight of 425.91 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone
PubChem CID70951696
Molecular FormulaC20H21ClFNO4S
Molecular Weight425.91 g/mol
Exact Mass425.09
IUPAC Name(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone
SMILESC[C@@H](CF)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C20H21ClFNO4S/c1-13(11-22)27-19-6-5-17(28(2,25)26)10-18(19)20(24)23-8-7-14-9-16(21)4-3-15(14)12-23/h3-6,9-10,13H,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyBKOKCLSMPDBYMB-ZDUSSCGKSA-N
XLogP3.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone?
The IUPAC name of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone (CID 70951696) is (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone is C[C@@H](CF)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(Cl)ccc2C1.
What is the InChIKey of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone?
The InChIKey is BKOKCLSMPDBYMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClFNO4S/c1-13(11-22)27-19-6-5-17(28(2,25)26)10-18(19)20(24)23-8-7-14-9-16(21)4-3-15(14)12-23/h3-6,9-10,13H,7-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone?
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone has a molecular weight of 425.91 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 70951696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).