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

C27H28N4O3 — CID 42361593

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCOc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2
InChIInChI=1S/C27H28N4O3/c1-18-12-19(2)31(29-18)9-8-26(32)30-10-11-34-27-23(17-30)14-21(15-25(27)33-3)22-13-20-6-4-5-7-24(20)28-16-22/h4-7,12-16H,8-11,17H2,1-3H3
InChIKeyOMQHJJOURPMDLQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.54
Rot. Bonds5

About 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

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 (PubChem CID 42361593) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
PubChem CID42361593
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCOc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2
InChIInChI=1S/C27H28N4O3/c1-18-12-19(2)31(29-18)9-8-26(32)30-10-11-34-27-23(17-30)14-21(15-25(27)33-3)22-13-20-6-4-5-7-24(20)28-16-22/h4-7,12-16H,8-11,17H2,1-3H3
InChIKeyOMQHJJOURPMDLQ-UHFFFAOYSA-N
XLogP4.54
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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

2-[4-(2-Ethyl-4-pyridin-4-yl-2H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11661426
2-[(4-(2-Methyl-4-(pyridin-4-yl)-2H-pyrazol-3-yl)phenoxy)methyl]quinoline
CID 11668304
1-Methyl-5-(1-Methyl-3-{[4-(Quinolin-2-Yl)phenoxy]methyl}-1h-Pyrazol-4-Yl)pyridin-2(1h)-One
CID 66555959
4-Methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 90668362
4-[2-(2-Fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 122193930
4-[2-[2-(2-Fluoroethoxy)ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 122193931
6-Methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 68578314
1-[3-(6-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132169005
1-[3-(5-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186773
2-(3,4-dimethoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide
CID 995083
1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 44169941
1-[4-[2-[4-(1-Phenylpyrazol-4-yl)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
CID 70683518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2.
What is the InChIKey of 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?
The InChIKey is OMQHJJOURPMDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-12-19(2)31(29-18)9-8-26(32)30-10-11-34-27-23(17-30)14-21(15-25(27)33-3)22-13-20-6-4-5-7-24(20)28-16-22/h4-7,12-16H,8-11,17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 456.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42361593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).