(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C21H16FN3O4 — CID 108727115

IUPAC(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCc2noc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H16FN3O4/c22-16-6-4-15(5-7-16)21-18-13-24(12-11-19(18)23-29-21)20(26)10-3-14-1-8-17(9-2-14)25(27)28/h1-10H,11-13H2/b10-3+
InChIKeyRFAMNOQOHBTRKP-XCVCLJGOSA-N
MW393.37 g/mol
LogP3.99
Rot. Bonds4

About (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 108727115) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID108727115
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCc2noc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H16FN3O4/c22-16-6-4-15(5-7-16)21-18-13-24(12-11-19(18)23-29-21)20(26)10-3-14-1-8-17(9-2-14)25(27)28/h1-10H,11-13H2/b10-3+
InChIKeyRFAMNOQOHBTRKP-XCVCLJGOSA-N
XLogP3.99
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-nitrophenyl)methanone
CID 108765596
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751170
2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108727151
prop-2-enyl 3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 108727187
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
CID 108727085
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 108727141
(E)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 108743270
(E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108751139
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
3-(4-fluorophenyl)-N-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 108780471
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-propan-2-ylphenyl)methanone
CID 108727184

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 108727115) is (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCc2noc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is RFAMNOQOHBTRKP-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H16FN3O4/c22-16-6-4-15(5-7-16)21-18-13-24(12-11-19(18)23-29-21)20(26)10-3-14-1-8-17(9-2-14)25(27)28/h1-10H,11-13H2/b10-3+.
What are the key properties of (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 393.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 108727115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).