(2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C19H26N2O — CID 5338983

IUPAC(2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCCCC2)N1
InChIInChI=1S/C19H26N2O/c1-19(2)14-15-9-5-6-10-16(15)17(20-19)13-18(22)21-11-7-3-4-8-12-21/h5-6,9-10,13,20H,3-4,7-8,11-12,14H2,1-2H3/b17-13-
InChIKeyQNQQSQDYEDCAKM-LGMDPLHJSA-N
MW298.43 g/mol
LogP3.35
Rot. Bonds1

About (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

(2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 5338983) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID5338983
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCCCC2)N1
InChIInChI=1S/C19H26N2O/c1-19(2)14-15-9-5-6-10-16(15)17(20-19)13-18(22)21-11-7-3-4-8-12-21/h5-6,9-10,13,20H,3-4,7-8,11-12,14H2,1-2H3/b17-13-
InChIKeyQNQQSQDYEDCAKM-LGMDPLHJSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.35
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 (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 5338983) is (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is CC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCCCC2)N1.
What is the InChIKey of (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is QNQQSQDYEDCAKM-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H26N2O/c1-19(2)14-15-9-5-6-10-16(15)17(20-19)13-18(22)21-11-7-3-4-8-12-21/h5-6,9-10,13,20H,3-4,7-8,11-12,14H2,1-2H3/b17-13-.
What are the key properties of (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
(2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 298.43 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(azepan-1-yl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 5338983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).