1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C23H24ClN3O3 — CID 42328531

IUPAC1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCOc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2
InChIInChI=1S/C23H24ClN3O3/c1-16-6-8-27(25-16)9-7-22(28)26-10-11-30-23-19(15-26)12-18(14-21(23)29-2)17-4-3-5-20(24)13-17/h3-6,8,12-14H,7,9-11,15H2,1-2H3
InChIKeyBSFOMWDFVTVLIH-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.33
Rot. Bonds5

About 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 42328531) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID42328531
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCOc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2
InChIInChI=1S/C23H24ClN3O3/c1-16-6-8-27(25-16)9-7-22(28)26-10-11-30-23-19(15-26)12-18(14-21(23)29-2)17-4-3-5-20(24)13-17/h3-6,8,12-14H,7,9-11,15H2,1-2H3
InChIKeyBSFOMWDFVTVLIH-UHFFFAOYSA-N
XLogP4.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(3-Cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one
CID 118305347
[7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 42239599
9-methoxy-7-(4-methylphenyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42340762
7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(1H-pyrazol-1-ylacetyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 45165962
1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 45166007
4-[(1-allyl-1H-pyrazol-4-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56754859
3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 133084116
1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 42359009
3-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 42361593
1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
CID 45166087
7-(3-chlorophenyl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56745918
3-[3-(3-Cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 118305363

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 42328531) is 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2.
What is the InChIKey of 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is BSFOMWDFVTVLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-16-6-8-27(25-16)9-7-22(28)26-10-11-30-23-19(15-26)12-18(14-21(23)29-2)17-4-3-5-20(24)13-17/h3-6,8,12-14H,7,9-11,15H2,1-2H3.
What are the key properties of 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 425.92 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 42328531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).