1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one

C21H23ClN2O — CID 46866851

IUPAC1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one
SMILESO=C1CCCCCN1[C@H]1C[C@@H](c2ccccc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C21H23ClN2O/c22-16-10-11-18-17(13-16)20(24-12-6-2-5-9-21(24)25)14-19(23-18)15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13,19-20,23H,2,5-6,9,12,14H2/t19-,20-/m0/s1
InChIKeyWLCVVMSAXBERBF-PMACEKPBSA-N
MW354.88 g/mol
LogP5.34
Rot. Bonds2

About 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one

1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one (PubChem CID 46866851) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one
PubChem CID46866851
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one
SMILESO=C1CCCCCN1[C@H]1C[C@@H](c2ccccc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C21H23ClN2O/c22-16-10-11-18-17(13-16)20(24-12-6-2-5-9-21(24)25)14-19(23-18)15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13,19-20,23H,2,5-6,9,12,14H2/t19-,20-/m0/s1
InChIKeyWLCVVMSAXBERBF-PMACEKPBSA-N
XLogP5.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one with MolForge

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Related Compounds

1-[(2R,4R)-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 40526644
1-[(2R,4S)-2-(3-chlorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 45103334
[4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate
CID 58956734
1-[6-tert-butyl-2-(3-hydroxyphenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 58956827
1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 58956578
1-[(2S,4S)-2-(3-hydroxyphenyl)-6-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 58956823
1-(8-bromo-6-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl)pyrrolidin-2-one
CID 58956839
1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 71456666
1-[(2S,4S)-2-(furan-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 71577760
(2S,4S)-2-phenyl-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline
CID 10333801
1-[2-(furan-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 102178991
[4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate
CID 58956641

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one?
The IUPAC name of 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one (CID 46866851) is 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one.
What is the SMILES notation for 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one?
The canonical SMILES for 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one is O=C1CCCCCN1[C@H]1C[C@@H](c2ccccc2)Nc2ccc(Cl)cc21.
What is the InChIKey of 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one?
The InChIKey is WLCVVMSAXBERBF-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23ClN2O/c22-16-10-11-18-17(13-16)20(24-12-6-2-5-9-21(24)25)14-19(23-18)15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13,19-20,23H,2,5-6,9,12,14H2/t19-,20-/m0/s1.
What are the key properties of 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one?
1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one has a molecular weight of 354.88 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one is sourced from PubChem (CID 46866851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).