7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one

C13H15Cl2NO2 — CID 82250203

IUPAC7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCN(C)CC1CCOc2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C13H15Cl2NO2/c1-16(2)7-8-3-4-18-12-6-11(15)10(14)5-9(12)13(8)17/h5-6,8H,3-4,7H2,1-2H3
InChIKeyYAVJXJMWAWEPOB-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.14
Rot. Bonds2

About 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one

7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 82250203) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID82250203
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCN(C)CC1CCOc2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C13H15Cl2NO2/c1-16(2)7-8-3-4-18-12-6-11(15)10(14)5-9(12)13(8)17/h5-6,8H,3-4,7H2,1-2H3
InChIKeyYAVJXJMWAWEPOB-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-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

6,7-dichloro-3-[(dimethylamino)methylsulfanyl]-2,3-dihydrochromen-4-one;hydrochloride
CID 70471726
4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one
CID 82247336
5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 45097061
(2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 3246672
(3R)-3-bromo-6,7-dichloro-2,3-dihydrochromen-4-one
CID 86339676
4-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-ol
CID 105460519
4-[(dimethylamino)methyl]oxolane-2,3-dione
CID 2801657
2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182452
7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
CID 82248208
4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
CID 70250695
2,5-bis[(dimethylamino)methyl]cyclopentan-1-one;methane
CID 157418775
2-[(dimethylamino)methyl]-5-fluoro-2,3-dihydroinden-1-one
CID 68805219

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one (CID 82250203) is 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one is CN(C)CC1CCOc2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is YAVJXJMWAWEPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-16(2)7-8-3-4-18-12-6-11(15)10(14)5-9(12)13(8)17/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one?
7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 288.17 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 82250203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).