ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate

C25H33FN2O3 — CID 142234922

IUPACethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate
SMILESCCCC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)OCC
InChIInChI=1S/C25H33FN2O3/c1-3-6-20(25(29)30-4-2)17-19-7-10-22(11-8-19)27-13-5-14-28-15-16-31-24-18-21(26)9-12-23(24)28/h7-12,18,20,27H,3-6,13-17H2,1-2H3
InChIKeyITUMVQBRBKTOSF-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.05
Rot. Bonds11

About ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate

ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate (PubChem CID 142234922) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate
PubChem CID142234922
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Nameethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate
SMILESCCCC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)OCC
InChIInChI=1S/C25H33FN2O3/c1-3-6-20(25(29)30-4-2)17-19-7-10-22(11-8-19)27-13-5-14-28-15-16-31-24-18-21(26)9-12-23(24)28/h7-12,18,20,27H,3-6,13-17H2,1-2H3
InChIKeyITUMVQBRBKTOSF-UHFFFAOYSA-N
XLogP5.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(2-Fluorobenzyloxy)phenyl)piperazine
CID 45483446
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
Lu AE51090
CID 44207909
US10676458, Example 17
CID 155818458
[2-(4-Methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 2456362
N-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-phenyl-butyramide
CID 15050924
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22513063
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpropanamide
CID 44276338
N-{1-[3-(3-Oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propyl]-piperidin-4-yl}-3-phenyl-propionamide
CID 46930249
6-[4-(4-fluorophenyl)-1,2-dimethyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163622
6-[1-ethyl-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163623
2-[4-[4-[4-(Heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 90644593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate?
The IUPAC name of ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate (CID 142234922) is ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate.
What is the SMILES notation for ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate?
The canonical SMILES for ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate is CCCC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate?
The InChIKey is ITUMVQBRBKTOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-3-6-20(25(29)30-4-2)17-19-7-10-22(11-8-19)27-13-5-14-28-15-16-31-24-18-21(26)9-12-23(24)28/h7-12,18,20,27H,3-6,13-17H2,1-2H3.
What are the key properties of ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate?
ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate has a molecular weight of 428.55 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate is sourced from PubChem (CID 142234922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).