[1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone

C25H26ClNO3 — CID 7692626

IUPAC[1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone
SMILESC=C1c2cc3c(cc2CCN1C(=O)C1(c2ccc(Cl)cc2)CCCC1)OCCCO3
InChIInChI=1S/C25H26ClNO3/c1-17-21-16-23-22(29-13-4-14-30-23)15-18(21)9-12-27(17)24(28)25(10-2-3-11-25)19-5-7-20(26)8-6-19/h5-8,15-16H,1-4,9-14H2
InChIKeyGVURSSFAVQEPCF-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.37
Rot. Bonds2

About [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone

[1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone (PubChem CID 7692626) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone
PubChem CID7692626
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name[1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone
SMILESC=C1c2cc3c(cc2CCN1C(=O)C1(c2ccc(Cl)cc2)CCCC1)OCCCO3
InChIInChI=1S/C25H26ClNO3/c1-17-21-16-23-22(29-13-4-14-30-23)15-18(21)9-12-27(17)24(28)25(10-2-3-11-25)19-5-7-20(26)8-6-19/h5-8,15-16H,1-4,9-14H2
InChIKeyGVURSSFAVQEPCF-UHFFFAOYSA-N
XLogP5.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone with MolForge

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Related Compounds

3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one
CID 4869846
[1-(4-chlorophenyl)cyclopentyl]-[2-(3,5-dichlorophenyl)morpholin-4-yl]methanone
CID 121134567
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
[1-(4-chlorophenyl)cyclopentyl]-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095569
[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92771784
[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
bis[1-(4-chlorophenyl)cyclohexyl]methanone
CID 139779969
4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholine-2-carboxylic acid
CID 122135290
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(2,3-dihydroindol-1-yl)methanone
CID 113198897
4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholine-2-carboxamide
CID 60607124
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 90911780

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone (CID 7692626) is [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone is C=C1c2cc3c(cc2CCN1C(=O)C1(c2ccc(Cl)cc2)CCCC1)OCCCO3.
What is the InChIKey of [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone?
The InChIKey is GVURSSFAVQEPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-17-21-16-23-22(29-13-4-14-30-23)15-18(21)9-12-27(17)24(28)25(10-2-3-11-25)19-5-7-20(26)8-6-19/h5-8,15-16H,1-4,9-14H2.
What are the key properties of [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone?
[1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone has a molecular weight of 423.94 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone is sourced from PubChem (CID 7692626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).