(2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one

C23H21ClFN3O3 — CID 1431989

IUPAC(2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C23H21ClFN3O3/c1-4-20-23(30)27(12-16-17(24)6-5-7-18(16)25)19-11-15(8-9-21(19)31-20)22(29)28-14(3)10-13(2)26-28/h5-11,20H,4,12H2,1-3H3/t20-/m1/s1
InChIKeySSMVXRYBCJEAAF-HXUWFJFHSA-N
MW441.89 g/mol
LogP4.69
Rot. Bonds4

About (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one

(2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one (PubChem CID 1431989) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
PubChem CID1431989
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name(2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C23H21ClFN3O3/c1-4-20-23(30)27(12-16-17(24)6-5-7-18(16)25)19-11-15(8-9-21(19)31-20)22(29)28-14(3)10-13(2)26-28/h5-11,20H,4,12H2,1-3H3/t20-/m1/s1
InChIKeySSMVXRYBCJEAAF-HXUWFJFHSA-N
XLogP4.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one 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

(2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431830
N-cyclohexyl-2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 3227630
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinoline-7-carboxylic acid
CID 146525607
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
2-ethyl-4-[(2-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278813
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
6-chloro-2-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 3526127
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278808
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525787
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one (CID 1431989) is (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one is CC[C@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The InChIKey is SSMVXRYBCJEAAF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-4-20-23(30)27(12-16-17(24)6-5-7-18(16)25)19-11-15(8-9-21(19)31-20)22(29)28-14(3)10-13(2)26-28/h5-11,20H,4,12H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
(2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one has a molecular weight of 441.89 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).