(2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

C25H25N3O4 — CID 1431830

IUPAC(2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H25N3O4/c1-5-22-25(31)27(14-21(29)18-8-6-15(2)7-9-18)20-13-19(10-11-23(20)32-22)24(30)28-17(4)12-16(3)26-28/h6-13,22H,5,14H2,1-4H3/t22-/m0/s1
InChIKeyKSDFMANGCSHPDZ-QFIPXVFZSA-N
MW431.49 g/mol
LogP3.88
Rot. Bonds5

About (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

(2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 1431830) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID1431830
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H25N3O4/c1-5-22-25(31)27(14-21(29)18-8-6-15(2)7-9-18)20-13-19(10-11-23(20)32-22)24(30)28-17(4)12-16(3)26-28/h6-13,22H,5,14H2,1-4H3/t22-/m0/s1
InChIKeyKSDFMANGCSHPDZ-QFIPXVFZSA-N
XLogP3.88
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 1431830) is (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is KSDFMANGCSHPDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-5-22-25(31)27(14-21(29)18-8-6-15(2)7-9-18)20-13-19(10-11-23(20)32-22)24(30)28-17(4)12-16(3)26-28/h6-13,22H,5,14H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
(2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 431.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).