[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C18H25NO2 — CID 166099874

IUPAC[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESC[C@H]1CN(C(=O)C2C(C)(C)C2(C)C)Cc2ccccc2O1
InChIInChI=1S/C18H25NO2/c1-12-10-19(11-13-8-6-7-9-14(13)21-12)16(20)15-17(2,3)18(15,4)5/h6-9,12,15H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyMDWWJFSIZGPAHZ-LBPRGKRZSA-N
MW287.40 g/mol
LogP3.48
Rot. Bonds1

About [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 166099874) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID166099874
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESC[C@H]1CN(C(=O)C2C(C)(C)C2(C)C)Cc2ccccc2O1
InChIInChI=1S/C18H25NO2/c1-12-10-19(11-13-8-6-7-9-14(13)21-12)16(20)15-17(2,3)18(15,4)5/h6-9,12,15H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyMDWWJFSIZGPAHZ-LBPRGKRZSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 125144176
1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 154859461
(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 154741465
(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42500743
1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123309
(6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
CID 42461213
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 102937972
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
CID 118758965
ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 91201191
2-methyl-2,3-dihydro-1-benzofuran;hydrochloride
CID 140983033
2,3-dihydro-1-benzofuran-2-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304626

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 166099874) is [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is C[C@H]1CN(C(=O)C2C(C)(C)C2(C)C)Cc2ccccc2O1.
What is the InChIKey of [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is MDWWJFSIZGPAHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-10-19(11-13-8-6-7-9-14(13)21-12)16(20)15-17(2,3)18(15,4)5/h6-9,12,15H,10-11H2,1-5H3/t12-/m0/s1.
What are the key properties of [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 287.40 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 166099874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).