3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C26H22ClN5O6 — CID 171548951

IUPAC3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnn4c3COCC4)c(C)c(=O)c2c1
InChIInChI=1S/C26H22ClN5O6/c1-12-8-15(14(3)36-19-4-5-20(27)29-21(19)25-30-26(34)38-31-25)24-16(9-12)22(33)13(2)23(37-24)17-10-28-32-6-7-35-11-18(17)32/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,30,31,34)/t14-/m1/s1
InChIKeyLEDWQANUKXXLSL-CQSZACIVSA-N
MW535.94 g/mol
LogP4.34
Rot. Bonds5

About 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 171548951) has the molecular formula C26H22ClN5O6 and a molecular weight of 535.94 g/mol. Its IUPAC name is 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID171548951
Molecular FormulaC26H22ClN5O6
Molecular Weight535.94 g/mol
Exact Mass535.13
IUPAC Name3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnn4c3COCC4)c(C)c(=O)c2c1
InChIInChI=1S/C26H22ClN5O6/c1-12-8-15(14(3)36-19-4-5-20(27)29-21(19)25-30-26(34)38-31-25)24-16(9-12)22(33)13(2)23(37-24)17-10-28-32-6-7-35-11-18(17)32/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,30,31,34)/t14-/m1/s1
InChIKeyLEDWQANUKXXLSL-CQSZACIVSA-N
XLogP4.34
TPSA138.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 171548951) is 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnn4c3COCC4)c(C)c(=O)c2c1.
What is the InChIKey of 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LEDWQANUKXXLSL-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22ClN5O6/c1-12-8-15(14(3)36-19-4-5-20(27)29-21(19)25-30-26(34)38-31-25)24-16(9-12)22(33)13(2)23(37-24)17-10-28-32-6-7-35-11-18(17)32/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,30,31,34)/t14-/m1/s1.
What are the key properties of 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 535.94 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-[(1R)-1-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 171548951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).