(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

C16H21N3O3 — CID 148939602

IUPAC(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccc(N3CC4CCC(C3)O4)cc21
InChIInChI=1S/C16H21N3O3/c1-18-14-6-10(19-7-11-3-4-12(8-19)22-11)2-5-15(14)21-9-13(17)16(18)20/h2,5-6,11-13H,3-4,7-9,17H2,1H3/t11?,12?,13-/m0/s1
InChIKeyPNQFOLDYBAJIGL-BPCQOVAHSA-N
MW303.36 g/mol
LogP0.74
Rot. Bonds1

About (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 148939602) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID148939602
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccc(N3CC4CCC(C3)O4)cc21
InChIInChI=1S/C16H21N3O3/c1-18-14-6-10(19-7-11-3-4-12(8-19)22-11)2-5-15(14)21-9-13(17)16(18)20/h2,5-6,11-13H,3-4,7-9,17H2,1H3/t11?,12?,13-/m0/s1
InChIKeyPNQFOLDYBAJIGL-BPCQOVAHSA-N
XLogP0.74
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156843043
(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516367
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309092
(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 135309087
(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156842869
(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 131744784
(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516373
(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516289
(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 158609676

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 148939602) is (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N)COc2ccc(N3CC4CCC(C3)O4)cc21.
What is the InChIKey of (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is PNQFOLDYBAJIGL-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18-14-6-10(19-7-11-3-4-12(8-19)22-11)2-5-15(14)21-9-13(17)16(18)20/h2,5-6,11-13H,3-4,7-9,17H2,1H3/t11?,12?,13-/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 303.36 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 148939602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).