4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C23H22FN3O3 — CID 134806884

IUPAC4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C1COc2ccc(NCCOc3ccccc3)nc2CN1Cc1ccccc1F
InChIInChI=1S/C23H22FN3O3/c24-19-9-5-4-6-17(19)14-27-15-20-21(30-16-23(27)28)10-11-22(26-20)25-12-13-29-18-7-2-1-3-8-18/h1-11H,12-16H2,(H,25,26)
InChIKeyHONXABMIJBTVGK-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.63
Rot. Bonds7

About 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134806884) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134806884
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C1COc2ccc(NCCOc3ccccc3)nc2CN1Cc1ccccc1F
InChIInChI=1S/C23H22FN3O3/c24-19-9-5-4-6-17(19)14-27-15-20-21(30-16-23(27)28)10-11-22(26-20)25-12-13-29-18-7-2-1-3-8-18/h1-11H,12-16H2,(H,25,26)
InChIKeyHONXABMIJBTVGK-UHFFFAOYSA-N
XLogP3.63
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.63
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

6-{[3-({[2-(3-Fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-Methylpyridin-2-Amine
CID 71627413
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-(1-phenylethyl)acetamide
CID 4817556
N-[2-(4-methoxyphenyl)ethyl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 5694222
Pyridine, 2,6-bis[2-(3-methylphenoxy)-1-oxoethylamino]-
CID 563686
6-[[[4-[(1R)-1-amino-2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 46205674
6-[[[4-[(1R)-1-amino-2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 46206324
6-((2R,5R)-2-methyl-5-phenylmorpholino)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
CID 54592009
6-[(2R,5R)-5-(4-fluorophenyl)-2-methylmorpholin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 54592010
(R)-6-(2,2-dimethyl-5-phenylmorpholino)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
CID 54592011
6-[(2R,5R)-5-(2-fluorophenyl)-2-methylmorpholin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 54592090
6-[(2R,5R)-5-(3-fluorophenyl)-2-methylmorpholin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 54592092
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide
CID 57405559

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134806884) is 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is O=C1COc2ccc(NCCOc3ccccc3)nc2CN1Cc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is HONXABMIJBTVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-19-9-5-4-6-17(19)14-27-15-20-21(30-16-23(27)28)10-11-22(26-20)25-12-13-29-18-7-2-1-3-8-18/h1-11H,12-16H2,(H,25,26).
What are the key properties of 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 407.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-7-(2-phenoxyethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134806884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).