3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide

C18H25FN2O2 — CID 108962428

IUPAC3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
SMILESCC(C)(C(=O)NCc1ccccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C18H25FN2O2/c1-18(2,17(23)21-11-7-3-4-8-12-21)16(22)20-13-14-9-5-6-10-15(14)19/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,20,22)
InChIKeyOKDAUPKXGXENGS-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.87
Rot. Bonds4

About 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide

3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide (PubChem CID 108962428) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
PubChem CID108962428
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
SMILESCC(C)(C(=O)NCc1ccccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C18H25FN2O2/c1-18(2,17(23)21-11-7-3-4-8-12-21)16(22)20-13-14-9-5-6-10-15(14)19/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,20,22)
InChIKeyOKDAUPKXGXENGS-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108962425
3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108961716
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108962413
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
N-[(2-fluorophenyl)methyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517300
2-bromo-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 82109819
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958370
N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961025
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-fluorophenyl)ethyl]-2,2-dimethyl-3-oxopropanamide
CID 108964051
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108960856
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108962409

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide (CID 108962428) is 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide is CC(C)(C(=O)NCc1ccccc1F)C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide?
The InChIKey is OKDAUPKXGXENGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-18(2,17(23)21-11-7-3-4-8-12-21)16(22)20-13-14-9-5-6-10-15(14)19/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,20,22).
What are the key properties of 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide?
3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide has a molecular weight of 320.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108962428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).