N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide

C22H21FN2O6 — CID 4246306

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide
SMILESCc1cc(=O)oc2cc(OCC(=O)NC(CO)C(=O)NCc3ccc(F)cc3)ccc12
InChIInChI=1S/C22H21FN2O6/c1-13-8-21(28)31-19-9-16(6-7-17(13)19)30-12-20(27)25-18(11-26)22(29)24-10-14-2-4-15(23)5-3-14/h2-9,18,26H,10-12H2,1H3,(H,24,29)(H,25,27)
InChIKeyKNWNUVKOYRYEJW-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.41
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide (PubChem CID 4246306) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide
PubChem CID4246306
Molecular FormulaC22H21FN2O6
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide
SMILESCc1cc(=O)oc2cc(OCC(=O)NC(CO)C(=O)NCc3ccc(F)cc3)ccc12
InChIInChI=1S/C22H21FN2O6/c1-13-8-21(28)31-19-9-16(6-7-17(13)19)30-12-20(27)25-18(11-26)22(29)24-10-14-2-4-15(23)5-3-14/h2-9,18,26H,10-12H2,1H3,(H,24,29)(H,25,27)
InChIKeyKNWNUVKOYRYEJW-UHFFFAOYSA-N
XLogP1.41
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxyacetamide
CID 7700579
N-(4-fluorophenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetamide
CID 7967934
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 27878401
N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 6723209
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524874
(2R)-2-[[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]propanoic acid
CID 51808687
3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
CID 71950990

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide (CID 4246306) is N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide is Cc1cc(=O)oc2cc(OCC(=O)NC(CO)C(=O)NCc3ccc(F)cc3)ccc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide?
The InChIKey is KNWNUVKOYRYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O6/c1-13-8-21(28)31-19-9-16(6-7-17(13)19)30-12-20(27)25-18(11-26)22(29)24-10-14-2-4-15(23)5-3-14/h2-9,18,26H,10-12H2,1H3,(H,24,29)(H,25,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide has a molecular weight of 428.42 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide is sourced from PubChem (CID 4246306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).