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

C23H29FN2O4 — CID 10202005

IUPAC3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)O
InChIInChI=1S/C23H29FN2O4/c1-16(2)30-22(23(27)28)14-17-4-7-19(8-5-17)25-10-3-11-26-12-13-29-21-15-18(24)6-9-20(21)26/h4-9,15-16,22,25H,3,10-14H2,1-2H3,(H,27,28)
InChIKeyDBMPMAATOJISLF-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.95
Rot. Bonds10

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

3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 10202005) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID10202005
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)O
InChIInChI=1S/C23H29FN2O4/c1-16(2)30-22(23(27)28)14-17-4-7-19(8-5-17)25-10-3-11-26-12-13-29-21-15-18(24)6-9-20(21)26/h4-9,15-16,22,25H,3,10-14H2,1-2H3,(H,27,28)
InChIKeyDBMPMAATOJISLF-UHFFFAOYSA-N
XLogP3.95
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.95
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-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid (CID 10202005) is 3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid is CC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is DBMPMAATOJISLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-16(2)30-22(23(27)28)14-17-4-7-19(8-5-17)25-10-3-11-26-12-13-29-21-15-18(24)6-9-20(21)26/h4-9,15-16,22,25H,3,10-14H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 416.49 g/mol, XLogP of 3.95, 10 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-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 10202005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).