[7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone

C25H21ClN4O3 — CID 42239599

IUPAC[7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCOc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)c1ccccc1-n1cccn1)C2
InChIInChI=1S/C25H21ClN4O3/c1-32-23-14-17(21-8-7-19(26)15-27-21)13-18-16-29(11-12-33-24(18)23)25(31)20-5-2-3-6-22(20)30-10-4-9-28-30/h2-10,13-15H,11-12,16H2,1H3
InChIKeyVBIQYKHRGMXSRQ-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.63
Rot. Bonds4

About [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone

[7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 42239599) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID42239599
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name[7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCOc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)c1ccccc1-n1cccn1)C2
InChIInChI=1S/C25H21ClN4O3/c1-32-23-14-17(21-8-7-19(26)15-27-21)13-18-16-29(11-12-33-24(18)23)25(31)20-5-2-3-6-22(20)30-10-4-9-28-30/h2-10,13-15H,11-12,16H2,1H3
InChIKeyVBIQYKHRGMXSRQ-UHFFFAOYSA-N
XLogP4.63
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone 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

9-methoxy-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42171855
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
1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 42397209
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42247284
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
[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 45166525
Cambridge id 6529227
CID 2333870
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 9114222
[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 29213408
[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 42340447
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

Frequently Asked Questions

What is the IUPAC name of [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 42239599) is [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone is COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)c1ccccc1-n1cccn1)C2.
What is the InChIKey of [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is VBIQYKHRGMXSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-32-23-14-17(21-8-7-19(26)15-27-21)13-18-16-29(11-12-33-24(18)23)25(31)20-5-2-3-6-22(20)30-10-4-9-28-30/h2-10,13-15H,11-12,16H2,1H3.
What are the key properties of [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
[7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 460.92 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5-chloro-2-pyridinyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 42239599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).