3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C24H26FN3O2 — CID 171145066

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2Cc3cc(-c4cccc(F)c4)ccc3OCC2C)n1
InChIInChI=1S/C24H26FN3O2/c1-16-11-17(2)28(26-16)10-9-24(29)27-14-21-12-20(19-5-4-6-22(25)13-19)7-8-23(21)30-15-18(27)3/h4-8,11-13,18H,9-10,14-15H2,1-3H3
InChIKeyAIKSTVXZMNAZMI-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.51
Rot. Bonds4

About 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 171145066) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID171145066
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2Cc3cc(-c4cccc(F)c4)ccc3OCC2C)n1
InChIInChI=1S/C24H26FN3O2/c1-16-11-17(2)28(26-16)10-9-24(29)27-14-21-12-20(19-5-4-6-22(25)13-19)7-8-23(21)30-15-18(27)3/h4-8,11-13,18H,9-10,14-15H2,1-3H3
InChIKeyAIKSTVXZMNAZMI-UHFFFAOYSA-N
XLogP4.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 171145066) is 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2Cc3cc(-c4cccc(F)c4)ccc3OCC2C)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is AIKSTVXZMNAZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-16-11-17(2)28(26-16)10-9-24(29)27-14-21-12-20(19-5-4-6-22(25)13-19)7-8-23(21)30-15-18(27)3/h4-8,11-13,18H,9-10,14-15H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 407.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-fluorophenyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 171145066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).