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

C22H27FN2O4 — CID 10222760

IUPAC3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(NCCCN2CC(C)Oc3cc(F)ccc32)cc1)C(=O)O
InChIInChI=1S/C22H27FN2O4/c1-15-14-25(19-9-6-17(23)13-20(19)29-15)11-3-10-24-18-7-4-16(5-8-18)12-21(28-2)22(26)27/h4-9,13,15,21,24H,3,10-12,14H2,1-2H3,(H,26,27)
InChIKeyCOAKHMNIDAXALI-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.56
Rot. Bonds9

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

3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid (PubChem CID 10222760) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid
PubChem CID10222760
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(NCCCN2CC(C)Oc3cc(F)ccc32)cc1)C(=O)O
InChIInChI=1S/C22H27FN2O4/c1-15-14-25(19-9-6-17(23)13-20(19)29-15)11-3-10-24-18-7-4-16(5-8-18)12-21(28-2)22(26)27/h4-9,13,15,21,24H,3,10-12,14H2,1-2H3,(H,26,27)
InChIKeyCOAKHMNIDAXALI-UHFFFAOYSA-N
XLogP3.56
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid (CID 10222760) is 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid is COC(Cc1ccc(NCCCN2CC(C)Oc3cc(F)ccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid?
The InChIKey is COAKHMNIDAXALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-15-14-25(19-9-6-17(23)13-20(19)29-15)11-3-10-24-18-7-4-16(5-8-18)12-21(28-2)22(26)27/h4-9,13,15,21,24H,3,10-12,14H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid?
3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 10222760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).