4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine

C17H23N3O — CID 164635188

IUPAC4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(C)n(C[C@H](C)N2CCOc3ccccc3C2)n1
InChIInChI=1S/C17H23N3O/c1-13-10-14(2)20(18-13)11-15(3)19-8-9-21-17-7-5-4-6-16(17)12-19/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyUEIXIHZSJYKVEN-HNNXBMFYSA-N
MW285.39 g/mol
LogP2.78
Rot. Bonds3

About 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 164635188) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID164635188
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(C)n(C[C@H](C)N2CCOc3ccccc3C2)n1
InChIInChI=1S/C17H23N3O/c1-13-10-14(2)20(18-13)11-15(3)19-8-9-21-17-7-5-4-6-16(17)12-19/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyUEIXIHZSJYKVEN-HNNXBMFYSA-N
XLogP2.78
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 164635188) is 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1cc(C)n(C[C@H](C)N2CCOc3ccccc3C2)n1.
What is the InChIKey of 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is UEIXIHZSJYKVEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-10-14(2)20(18-13)11-15(3)19-8-9-21-17-7-5-4-6-16(17)12-19/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 285.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 164635188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).