2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one

C22H26N2O — CID 18757873

IUPAC2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one
SMILESC=CCN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(C)C)CC1
InChIInChI=1S/C22H26N2O/c1-4-11-23-12-6-13-24(15-14-23)19-10-9-18-20-16(19)7-5-8-17(20)21(25)22(18,2)3/h4-5,7-10H,1,6,11-15H2,2-3H3
InChIKeyFUFQGNLKWAHSPI-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.01
Rot. Bonds3

About 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one

2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one (PubChem CID 18757873) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one
PubChem CID18757873
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one
SMILESC=CCN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(C)C)CC1
InChIInChI=1S/C22H26N2O/c1-4-11-23-12-6-13-24(15-14-23)19-10-9-18-20-16(19)7-5-8-17(20)21(25)22(18,2)3/h4-5,7-10H,1,6,11-15H2,2-3H3
InChIKeyFUFQGNLKWAHSPI-UHFFFAOYSA-N
XLogP4.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one?
The IUPAC name of 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one (CID 18757873) is 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one?
The canonical SMILES for 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one is C=CCN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one?
The InChIKey is FUFQGNLKWAHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-4-11-23-12-6-13-24(15-14-23)19-10-9-18-20-16(19)7-5-8-17(20)21(25)22(18,2)3/h4-5,7-10H,1,6,11-15H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one?
2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one has a molecular weight of 334.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one is sourced from PubChem (CID 18757873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).