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

C19H12Cl4N2O2 — CID 108743393

IUPAC[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone
SMILESO=C(c1c(Cl)ccc(Cl)c1Cl)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H12Cl4N2O2/c20-11-3-1-10(2-4-11)18-12-7-8-25(9-15(12)24-27-18)19(26)16-13(21)5-6-14(22)17(16)23/h1-6H,7-9H2
InChIKeyNDXNFIXVPWAIGX-UHFFFAOYSA-N
MW442.13 g/mol
LogP6.15
Rot. Bonds2

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

[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone (PubChem CID 108743393) has the molecular formula C19H12Cl4N2O2 and a molecular weight of 442.13 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone
PubChem CID108743393
Molecular FormulaC19H12Cl4N2O2
Molecular Weight442.13 g/mol
Exact Mass439.97
IUPAC Name[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone
SMILESO=C(c1c(Cl)ccc(Cl)c1Cl)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H12Cl4N2O2/c20-11-3-1-10(2-4-11)18-12-7-8-25(9-15(12)24-27-18)19(26)16-13(21)5-6-14(22)17(16)23/h1-6H,7-9H2
InChIKeyNDXNFIXVPWAIGX-UHFFFAOYSA-N
XLogP6.15
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.13
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-6-fluorophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743287
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one
CID 108743396
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108743467
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-ethoxyphenyl)methanone
CID 108765778
1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108811720
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
(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
[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-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanone
CID 108743491
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108765831

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone (CID 108743393) is [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone is O=C(c1c(Cl)ccc(Cl)c1Cl)N1CCc2c(noc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone?
The InChIKey is NDXNFIXVPWAIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl4N2O2/c20-11-3-1-10(2-4-11)18-12-7-8-25(9-15(12)24-27-18)19(26)16-13(21)5-6-14(22)17(16)23/h1-6H,7-9H2.
What are the key properties of [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone?
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone has a molecular weight of 442.13 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone is sourced from PubChem (CID 108743393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).