1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C18H18ClFN2O — CID 118079828

IUPAC1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(Cc2ccc(Cl)c(F)c2)C[C@@H]1C
InChIInChI=1S/C18H18ClFN2O/c1-12-10-21(11-14-7-8-15(19)16(20)9-14)17-5-3-4-6-18(17)22(12)13(2)23/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyYPOMMYNAAGRSAH-LBPRGKRZSA-N
MW332.81 g/mol
LogP4.24
Rot. Bonds2

About 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079828) has the molecular formula C18H18ClFN2O and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079828
Molecular FormulaC18H18ClFN2O
Molecular Weight332.81 g/mol
Exact Mass332.11
IUPAC Name1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(Cc2ccc(Cl)c(F)c2)C[C@@H]1C
InChIInChI=1S/C18H18ClFN2O/c1-12-10-21(11-14-7-8-15(19)16(20)9-14)17-5-3-4-6-18(17)22(12)13(2)23/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyYPOMMYNAAGRSAH-LBPRGKRZSA-N
XLogP4.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079828) is 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccccc2N(Cc2ccc(Cl)c(F)c2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is YPOMMYNAAGRSAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClFN2O/c1-12-10-21(11-14-7-8-15(19)16(20)9-14)17-5-3-4-6-18(17)22(12)13(2)23/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 332.81 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).