1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C20H26FNO — CID 69214401

IUPAC1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccc(F)cc2C(=CC(=O)C2CCCCCC2)N1
InChIInChI=1S/C20H26FNO/c1-20(2)13-15-9-10-16(21)11-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-12,14,22H,3-8,13H2,1-2H3
InChIKeyZBMZURKYCNBSAB-UHFFFAOYSA-N
MW315.43 g/mol
LogP4.63
Rot. Bonds2

About 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69214401) has the molecular formula C20H26FNO and a molecular weight of 315.43 g/mol. Its IUPAC name is 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID69214401
Molecular FormulaC20H26FNO
Molecular Weight315.43 g/mol
Exact Mass315.20
IUPAC Name1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccc(F)cc2C(=CC(=O)C2CCCCCC2)N1
InChIInChI=1S/C20H26FNO/c1-20(2)13-15-9-10-16(21)11-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-12,14,22H,3-8,13H2,1-2H3
InChIKeyZBMZURKYCNBSAB-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69214401) is 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is CC1(C)Cc2ccc(F)cc2C(=CC(=O)C2CCCCCC2)N1.
What is the InChIKey of 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is ZBMZURKYCNBSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO/c1-20(2)13-15-9-10-16(21)11-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-12,14,22H,3-8,13H2,1-2H3.
What are the key properties of 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 315.43 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69214401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).