(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C18H27N3O4 — CID 167516260

IUPAC(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCCN3CCC(C)(O)CC3)cc21
InChIInChI=1S/C18H27N3O4/c1-18(23)5-7-21(8-6-18)9-10-24-13-3-4-16-15(11-13)20(2)17(22)14(19)12-25-16/h3-4,11,14,23H,5-10,12,19H2,1-2H3/t14-/m0/s1
InChIKeyKHPVBJZVGMWRDO-AWEZNQCLSA-N
MW349.43 g/mol
LogP0.59
Rot. Bonds4

About (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 167516260) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID167516260
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCCN3CCC(C)(O)CC3)cc21
InChIInChI=1S/C18H27N3O4/c1-18(23)5-7-21(8-6-18)9-10-24-13-3-4-16-15(11-13)20(2)17(22)14(19)12-25-16/h3-4,11,14,23H,5-10,12,19H2,1-2H3/t14-/m0/s1
InChIKeyKHPVBJZVGMWRDO-AWEZNQCLSA-N
XLogP0.59
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-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

(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516289
(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516373
(3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 176729340
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516320
(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516367
2-[(3-amino-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)oxy]-2-cyclopropylacetamide;hydrochloride
CID 175596465
(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156842869
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 81096927
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzenesulfonamide
CID 80702716
1-[2-(4-chlorophenoxy)ethyl]-4-methylazepan-4-ol
CID 107407990

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 167516260) is (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N)COc2ccc(OCCN3CCC(C)(O)CC3)cc21.
What is the InChIKey of (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is KHPVBJZVGMWRDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(23)5-7-21(8-6-18)9-10-24-13-3-4-16-15(11-13)20(2)17(22)14(19)12-25-16/h3-4,11,14,23H,5-10,12,19H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 349.43 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 167516260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).