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

C23H21ClFN3O3 — CID 1431988

IUPAC(2S)-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-/m0/s1
InChIKeySSMVXRYBCJEAAF-FQEVSTJZSA-N
MW441.89 g/mol
LogP4.69
Rot. Bonds4

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

(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one (PubChem CID 1431988) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
PubChem CID1431988
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name(2S)-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-/m0/s1
InChIKeySSMVXRYBCJEAAF-FQEVSTJZSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one (CID 1431988) is (2S)-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 (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-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 (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The InChIKey is SSMVXRYBCJEAAF-FQEVSTJZSA-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-/m0/s1.
What are the key properties of (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
(2S)-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 (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).