7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one

C28H30ClNO3 — CID 175846479

IUPAC7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(OCCc3ccc(Cl)cc3)ccc2CCN1CC1C=CC=C[C@@H]1CC1CCO1
InChIInChI=1S/C28H30ClNO3/c29-24-8-5-20(6-9-24)12-15-32-25-10-7-21-11-14-30(28(31)27(21)18-25)19-23-4-2-1-3-22(23)17-26-13-16-33-26/h1-10,18,22-23,26H,11-17,19H2/t22-,23?,26?/m1/s1
InChIKeyFAWCXFBHOIJHQN-SVRAFRINSA-N
MW464.01 g/mol
LogP5.50
Rot. Bonds8

About 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one

7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 175846479) has the molecular formula C28H30ClNO3 and a molecular weight of 464.01 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID175846479
Molecular FormulaC28H30ClNO3
Molecular Weight464.01 g/mol
Exact Mass463.19
IUPAC Name7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(OCCc3ccc(Cl)cc3)ccc2CCN1CC1C=CC=C[C@@H]1CC1CCO1
InChIInChI=1S/C28H30ClNO3/c29-24-8-5-20(6-9-24)12-15-32-25-10-7-21-11-14-30(28(31)27(21)18-25)19-23-4-2-1-3-22(23)17-26-13-16-33-26/h1-10,18,22-23,26H,11-17,19H2/t22-,23?,26?/m1/s1
InChIKeyFAWCXFBHOIJHQN-SVRAFRINSA-N
XLogP5.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 175846549
1-[2-[[2-[3-(4-chlorophenyl)propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
CID 18963915
tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10763865
2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one
CID 58708064
2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 113339957
2-methyl-7-(2-pyrrolidin-2-ylethoxy)-3,4-dihydroisoquinolin-1-one
CID 69005757
2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile
CID 82055319
1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66853150
2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
CID 155528188
7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 44536677
7-amino-2-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 65161418
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one (CID 175846479) is 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one is O=C1c2cc(OCCc3ccc(Cl)cc3)ccc2CCN1CC1C=CC=C[C@@H]1CC1CCO1.
What is the InChIKey of 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is FAWCXFBHOIJHQN-SVRAFRINSA-N. The full InChI is InChI=1S/C28H30ClNO3/c29-24-8-5-20(6-9-24)12-15-32-25-10-7-21-11-14-30(28(31)27(21)18-25)19-23-4-2-1-3-22(23)17-26-13-16-33-26/h1-10,18,22-23,26H,11-17,19H2/t22-,23?,26?/m1/s1.
What are the key properties of 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one?
7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 464.01 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)ethoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175846479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).