(2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one

C23H23N3O3 — CID 1431818

IUPAC(2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H23N3O3/c1-4-20-23(28)25(14-17-8-6-5-7-9-17)19-13-18(10-11-21(19)29-20)22(27)26-16(3)12-15(2)24-26/h5-13,20H,4,14H2,1-3H3/t20-/m0/s1
InChIKeyLYGJVLBIVWZLPY-FQEVSTJZSA-N
MW389.46 g/mol
LogP3.89
Rot. Bonds4

About (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one

(2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one (PubChem CID 1431818) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
PubChem CID1431818
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H23N3O3/c1-4-20-23(28)25(14-17-8-6-5-7-9-17)19-13-18(10-11-21(19)29-20)22(27)26-16(3)12-15(2)24-26/h5-13,20H,4,14H2,1-3H3/t20-/m0/s1
InChIKeyLYGJVLBIVWZLPY-FQEVSTJZSA-N
XLogP3.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one (CID 1431818) is (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
The InChIKey is LYGJVLBIVWZLPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-4-20-23(28)25(14-17-8-6-5-7-9-17)19-13-18(10-11-21(19)29-20)22(27)26-16(3)12-15(2)24-26/h5-13,20H,4,14H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one?
(2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one has a molecular weight of 389.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).