1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone

C25H27N3O4 — CID 45166087

IUPAC1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
SMILESCc1ccccc1-c1cc2c(c(OC3CCOC3)c1)OCCN(C(=O)Cn1cccn1)C2
InChIInChI=1S/C25H27N3O4/c1-18-5-2-3-6-22(18)19-13-20-15-27(24(29)16-28-9-4-8-26-28)10-12-31-25(20)23(14-19)32-21-7-11-30-17-21/h2-6,8-9,13-14,21H,7,10-12,15-17H2,1H3
InChIKeyDIRDYBCFNUMHMH-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.45
Rot. Bonds5

About 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone

1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone (PubChem CID 45166087) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
PubChem CID45166087
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
SMILESCc1ccccc1-c1cc2c(c(OC3CCOC3)c1)OCCN(C(=O)Cn1cccn1)C2
InChIInChI=1S/C25H27N3O4/c1-18-5-2-3-6-22(18)19-13-20-15-27(24(29)16-28-9-4-8-26-28)10-12-31-25(20)23(14-19)32-21-7-11-30-17-21/h2-6,8-9,13-14,21H,7,10-12,15-17H2,1H3
InChIKeyDIRDYBCFNUMHMH-UHFFFAOYSA-N
XLogP3.45
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
9-methoxy-7-(4-methylphenyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42340762
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide
CID 51077273
4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56722608
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
7-(3-chlorophenyl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56745918
4-[(4-methyl-1H-pyrazol-1-yl)acetyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56708914
4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 141358585
1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 145408739
1-[7-[4-[4-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)phenyl]butyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 166976562
2-[3-(3-Cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118305319
2-[3-(3-Cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 118305327

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone (CID 45166087) is 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone is Cc1ccccc1-c1cc2c(c(OC3CCOC3)c1)OCCN(C(=O)Cn1cccn1)C2.
What is the InChIKey of 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?
The InChIKey is DIRDYBCFNUMHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-18-5-2-3-6-22(18)19-13-20-15-27(24(29)16-28-9-4-8-26-28)10-12-31-25(20)23(14-19)32-21-7-11-30-17-21/h2-6,8-9,13-14,21H,7,10-12,15-17H2,1H3.
What are the key properties of 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?
1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone has a molecular weight of 433.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 45166087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).