[2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate

C19H21FN4O3 — CID 149453561

IUPAC[2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2ccc(N3CCOCC3)nc2)c1F
InChIInChI=1S/C19H21FN4O3/c20-19-14(12-27-18(25)10-16(21)22)2-1-3-15(19)13-4-5-17(23-11-13)24-6-8-26-9-7-24/h1-5,11H,6-10,12H2,(H3,21,22)
InChIKeyYYCHIYQVYSEXBW-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.09
Rot. Bonds6

About [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 149453561) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID149453561
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name[2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2ccc(N3CCOCC3)nc2)c1F
InChIInChI=1S/C19H21FN4O3/c20-19-14(12-27-18(25)10-16(21)22)2-1-3-15(19)13-4-5-17(23-11-13)24-6-8-26-9-7-24/h1-5,11H,6-10,12H2,(H3,21,22)
InChIKeyYYCHIYQVYSEXBW-UHFFFAOYSA-N
XLogP2.09
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate (CID 149453561) is [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2ccc(N3CCOCC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is YYCHIYQVYSEXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c20-19-14(12-27-18(25)10-16(21)22)2-1-3-15(19)13-4-5-17(23-11-13)24-6-8-26-9-7-24/h1-5,11H,6-10,12H2,(H3,21,22).
What are the key properties of [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 372.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 149453561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).