2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline

C23H21ClF2N2OS — CID 142470278

IUPAC2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline
SMILESCc1ccc(S(=O)N2c3cc(F)ccc3CCC2CCc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C23H21ClF2N2OS/c1-15-2-11-21(14-27-15)30(29)28-20(9-5-16-3-7-18(24)12-22(16)26)10-6-17-4-8-19(25)13-23(17)28/h2-4,7-8,11-14,20H,5-6,9-10H2,1H3
InChIKeyRKHWUBBRCGXLLI-UHFFFAOYSA-N
MW446.95 g/mol
LogP5.80
Rot. Bonds5

About 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline

2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline (PubChem CID 142470278) has the molecular formula C23H21ClF2N2OS and a molecular weight of 446.95 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline
PubChem CID142470278
Molecular FormulaC23H21ClF2N2OS
Molecular Weight446.95 g/mol
Exact Mass446.10
IUPAC Name2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline
SMILESCc1ccc(S(=O)N2c3cc(F)ccc3CCC2CCc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C23H21ClF2N2OS/c1-15-2-11-21(14-27-15)30(29)28-20(9-5-16-3-7-18(24)12-22(16)26)10-6-17-4-8-19(25)13-23(17)28/h2-4,7-8,11-14,20H,5-6,9-10H2,1H3
InChIKeyRKHWUBBRCGXLLI-UHFFFAOYSA-N
XLogP5.80
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline (CID 142470278) is 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline is Cc1ccc(S(=O)N2c3cc(F)ccc3CCC2CCc2ccc(Cl)cc2F)cn1.
What is the InChIKey of 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline?
The InChIKey is RKHWUBBRCGXLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2OS/c1-15-2-11-21(14-27-15)30(29)28-20(9-5-16-3-7-18(24)12-22(16)26)10-6-17-4-8-19(25)13-23(17)28/h2-4,7-8,11-14,20H,5-6,9-10H2,1H3.
What are the key properties of 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline?
2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline has a molecular weight of 446.95 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-fluorophenyl)ethyl]-7-fluoro-1-[(6-methyl-3-pyridinyl)sulfinyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 142470278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).