ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one

C24H31FN2O3 — CID 142261033

IUPACethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC.CN(CCCCC(=O)c1ccc2c(c1)NC(=O)CO2)CCc1ccccc1F
InChIInChI=1S/C22H25FN2O3.C2H6/c1-25(13-11-16-6-2-3-7-18(16)23)12-5-4-8-20(26)17-9-10-21-19(14-17)24-22(27)15-28-21;1-2/h2-3,6-7,9-10,14H,4-5,8,11-13,15H2,1H3,(H,24,27);1-2H3
InChIKeyRRSWPUKUIZBXID-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.71
Rot. Bonds9

About ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one

ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 142261033) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Nameethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID142261033
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Nameethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC.CN(CCCCC(=O)c1ccc2c(c1)NC(=O)CO2)CCc1ccccc1F
InChIInChI=1S/C22H25FN2O3.C2H6/c1-25(13-11-16-6-2-3-7-18(16)23)12-5-4-8-20(26)17-9-10-21-19(14-17)24-22(27)15-28-21;1-2/h2-3,6-7,9-10,14H,4-5,8,11-13,15H2,1H3,(H,24,27);1-2H3
InChIKeyRRSWPUKUIZBXID-UHFFFAOYSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid
CID 69217463
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(2-phenylethyl)butanamide
CID 110344950
1-(2,3-dihydro-1-benzofuran-5-yl)-5-[2-(2-methoxyphenyl)ethyl-methylamino]pentan-1-one
CID 141068958
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17463334

Frequently Asked Questions

What is the IUPAC name of ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one (CID 142261033) is ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one is CC.CN(CCCCC(=O)c1ccc2c(c1)NC(=O)CO2)CCc1ccccc1F.
What is the InChIKey of ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RRSWPUKUIZBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3.C2H6/c1-25(13-11-16-6-2-3-7-18(16)23)12-5-4-8-20(26)17-9-10-21-19(14-17)24-22(27)15-28-21;1-2/h2-3,6-7,9-10,14H,4-5,8,11-13,15H2,1H3,(H,24,27);1-2H3.
What are the key properties of ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one?
ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 414.52 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 142261033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).