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

C26H31N3O5 — CID 42359009

IUPAC1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCOc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2
InChIInChI=1S/C26H31N3O5/c1-17-13-18(2)29(27-17)10-9-24(30)28-11-12-34-26-20(16-28)14-19(15-23(26)33-5)25-21(31-3)7-6-8-22(25)32-4/h6-8,13-15H,9-12,16H2,1-5H3
InChIKeyJCVRAVRUMOLADD-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.00
Rot. Bonds7

About 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

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 (PubChem CID 42359009) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID42359009
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCOc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2
InChIInChI=1S/C26H31N3O5/c1-17-13-18(2)29(27-17)10-9-24(30)28-11-12-34-26-20(16-28)14-19(15-23(26)33-5)25-21(31-3)7-6-8-22(25)32-4/h6-8,13-15H,9-12,16H2,1-5H3
InChIKeyJCVRAVRUMOLADD-UHFFFAOYSA-N
XLogP4.00
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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

1-[4-(4-Ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
CID 141435702
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
1-[5-(3,4-Dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
CID 44397935
3-[2-(3,5-Dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 71846418
6-[1-(2-Hydroxyethyl)-3-phenylpyrazol-5-yl]-2,3-dimethoxyphenol
CID 145969202
1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
CID 45166087
3-[3-[4-(Difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 167212321
2-(3,5-Dimethyl-1H-pyrazol-1-YL)-1-[(3S)-7-(3-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-YL]-1-ethanone
CID 137912005
2-(3,5-Dimethyl-1H-pyrazol-1-YL)-1-[(3S)-7-(4-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-YL]-1-ethanone
CID 137912020
3-(3,5-Dimethyl-1H-pyrazol-1-YL)-1-[(3S)-7-(3-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-YL]-1-propanone
CID 137912037
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2.
What is the InChIKey of 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?
The InChIKey is JCVRAVRUMOLADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17-13-18(2)29(27-17)10-9-24(30)28-11-12-34-26-20(16-28)14-19(15-23(26)33-5)25-21(31-3)7-6-8-22(25)32-4/h6-8,13-15H,9-12,16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 465.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42359009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).