3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide

C22H20ClFN4O3 — CID 26260200

IUPAC3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C22H20ClFN4O3/c1-13-19(21(27-31-13)20-15(23)8-4-9-16(20)24)22(30)26-25-18(29)12-28-11-5-7-14-6-2-3-10-17(14)28/h2-4,6,8-10H,5,7,11-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyTUUAXNMHHIMBIS-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.66
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide

3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 26260200) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
PubChem CID26260200
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C22H20ClFN4O3/c1-13-19(21(27-31-13)20-15(23)8-4-9-16(20)24)22(30)26-25-18(29)12-28-11-5-7-14-6-2-3-10-17(14)28/h2-4,6,8-10H,5,7,11-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyTUUAXNMHHIMBIS-UHFFFAOYSA-N
XLogP3.66
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9161472
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-fluorobenzohydrazide
CID 2323657
N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26177283
3-(2-chloro-6-fluorophenyl)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26259312
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide
CID 2334883
2-chloro-N-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-2-oxoethyl]benzamide
CID 7923476
2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]acetohydrazide
CID 8614287
1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
CID 9425522
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
CID 9146997

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide (CID 26260200) is 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)CN1CCCc2ccccc21.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is TUUAXNMHHIMBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-13-19(21(27-31-13)20-15(23)8-4-9-16(20)24)22(30)26-25-18(29)12-28-11-5-7-14-6-2-3-10-17(14)28/h2-4,6,8-10H,5,7,11-12H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?
3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 442.88 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 26260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).