2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

C24H29N3O3 — CID 45166414

IUPAC2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
SMILESCc1nn(C)cc1CN1CCOc2ccc(C(C)(O)COc3ccccc3)cc2C1
InChIInChI=1S/C24H29N3O3/c1-18-20(14-26(3)25-18)16-27-11-12-29-23-10-9-21(13-19(23)15-27)24(2,28)17-30-22-7-5-4-6-8-22/h4-10,13-14,28H,11-12,15-17H2,1-3H3
InChIKeyRGOIVFTXVLLPSY-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.41
Rot. Bonds6

About 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol (PubChem CID 45166414) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol.

Molecular Properties

Compound Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
PubChem CID45166414
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
SMILESCc1nn(C)cc1CN1CCOc2ccc(C(C)(O)COc3ccccc3)cc2C1
InChIInChI=1S/C24H29N3O3/c1-18-20(14-26(3)25-18)16-27-11-12-29-23-10-9-21(13-19(23)15-27)24(2,28)17-30-22-7-5-4-6-8-22/h4-10,13-14,28H,11-12,15-17H2,1-3H3
InChIKeyRGOIVFTXVLLPSY-UHFFFAOYSA-N
XLogP3.41
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol (CID 45166414) is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol.
What is the SMILES notation for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The canonical SMILES for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol is Cc1nn(C)cc1CN1CCOc2ccc(C(C)(O)COc3ccccc3)cc2C1.
What is the InChIKey of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The InChIKey is RGOIVFTXVLLPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-20(14-26(3)25-18)16-27-11-12-29-23-10-9-21(13-19(23)15-27)24(2,28)17-30-22-7-5-4-6-8-22/h4-10,13-14,28H,11-12,15-17H2,1-3H3.
What are the key properties of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol has a molecular weight of 407.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol is sourced from PubChem (CID 45166414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).