(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone

C19H13ClFN3O4 — CID 108743375

IUPAC(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCc2c(noc2-c2ccc(F)cc2)C1
InChIInChI=1S/C19H13ClFN3O4/c20-12-3-6-15(17(9-12)24(26)27)19(25)23-8-7-14-16(10-23)22-28-18(14)11-1-4-13(21)5-2-11/h1-6,9H,7-8,10H2
InChIKeyAKZITRKBIYWGON-UHFFFAOYSA-N
MW401.78 g/mol
LogP4.24
Rot. Bonds3

About (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone

(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 108743375) has the molecular formula C19H13ClFN3O4 and a molecular weight of 401.78 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID108743375
Molecular FormulaC19H13ClFN3O4
Molecular Weight401.78 g/mol
Exact Mass401.06
IUPAC Name(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCc2c(noc2-c2ccc(F)cc2)C1
InChIInChI=1S/C19H13ClFN3O4/c20-12-3-6-15(17(9-12)24(26)27)19(25)23-8-7-14-16(10-23)22-28-18(14)11-1-4-13(21)5-2-11/h1-6,9H,7-8,10H2
InChIKeyAKZITRKBIYWGON-UHFFFAOYSA-N
XLogP4.24
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-nitrophenyl)methanone
CID 108765596
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743251
[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 108743249
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
(2-chloro-6-fluorophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743287
2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108809755
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione
CID 108743362
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone
CID 108743393
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 108727141
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 108810480
2-(2,4-dichlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 108743245

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone (CID 108743375) is (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCc2c(noc2-c2ccc(F)cc2)C1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is AKZITRKBIYWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O4/c20-12-3-6-15(17(9-12)24(26)27)19(25)23-8-7-14-16(10-23)22-28-18(14)11-1-4-13(21)5-2-11/h1-6,9H,7-8,10H2.
What are the key properties of (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 401.78 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 108743375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).