2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine

C16H23NOS — CID 154803072

IUPAC2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine
SMILESCSC1(CN2Cc3ccccc3OC(C)(C)C2)CC1
InChIInChI=1S/C16H23NOS/c1-15(2)11-17(12-16(19-3)8-9-16)10-13-6-4-5-7-14(13)18-15/h4-7H,8-12H2,1-3H3
InChIKeyKTSYOTIOJLRJTQ-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.56
Rot. Bonds3

About 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine

2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine (PubChem CID 154803072) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine
PubChem CID154803072
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine
SMILESCSC1(CN2Cc3ccccc3OC(C)(C)C2)CC1
InChIInChI=1S/C16H23NOS/c1-15(2)11-17(12-16(19-3)8-9-16)10-13-6-4-5-7-14(13)18-15/h4-7H,8-12H2,1-3H3
InChIKeyKTSYOTIOJLRJTQ-UHFFFAOYSA-N
XLogP3.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine 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

2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine
CID 130304754
4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813378
4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813356
4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813554
3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one
CID 126810263
2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine
CID 137387692
4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813353
2-[[2-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)acetyl]amino]-N-methyl-2-phenylacetamide
CID 126811596
3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane
CID 162155104
5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid
CID 122057527
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166209547

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine?
The IUPAC name of 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine (CID 154803072) is 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine.
What is the SMILES notation for 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine?
The canonical SMILES for 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine is CSC1(CN2Cc3ccccc3OC(C)(C)C2)CC1.
What is the InChIKey of 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine?
The InChIKey is KTSYOTIOJLRJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-15(2)11-17(12-16(19-3)8-9-16)10-13-6-4-5-7-14(13)18-15/h4-7H,8-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine?
2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine has a molecular weight of 277.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 154803072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).