7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one

C15H20ClNO2S — CID 141101702

IUPAC7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one
SMILESCSCCN1Cc2cc(Cl)ccc2OC(C(C)C)C1=O
InChIInChI=1S/C15H20ClNO2S/c1-10(2)14-15(18)17(6-7-20-3)9-11-8-12(16)4-5-13(11)19-14/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyYKEPKRLEKHGVRO-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.45
Rot. Bonds4

About 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one

7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one (PubChem CID 141101702) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one
PubChem CID141101702
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one
SMILESCSCCN1Cc2cc(Cl)ccc2OC(C(C)C)C1=O
InChIInChI=1S/C15H20ClNO2S/c1-10(2)14-15(18)17(6-7-20-3)9-11-8-12(16)4-5-13(11)19-14/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyYKEPKRLEKHGVRO-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-aminopropan-2-yl)-6-chloro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82143010
(2S)-7-chloro-4-(furan-2-ylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
CID 95051190
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631
7-chloro-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45198859
7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one
CID 141101704
7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057831
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one
CID 132551426
7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 84690232
4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82142319
7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 21147251
(5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one
CID 41141327

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one (CID 141101702) is 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one is CSCCN1Cc2cc(Cl)ccc2OC(C(C)C)C1=O.
What is the InChIKey of 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one?
The InChIKey is YKEPKRLEKHGVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-10(2)14-15(18)17(6-7-20-3)9-11-8-12(16)4-5-13(11)19-14/h4-5,8,10,14H,6-7,9H2,1-3H3.
What are the key properties of 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one?
7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one has a molecular weight of 313.85 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 141101702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).