(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C16H17ClFN3O3 — CID 167516320

IUPAC(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCc3ccnc(F)c3)cc21.Cl
InChIInChI=1S/C16H16FN3O3.ClH/c1-20-13-7-11(22-8-10-4-5-19-15(17)6-10)2-3-14(13)23-9-12(18)16(20)21;/h2-7,12H,8-9,18H2,1H3;1H/t12-;/m0./s1
InChIKeyIROROJUTLMOAFM-YDALLXLXSA-N
MW353.78 g/mol
LogP1.90
Rot. Bonds3

About (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 167516320) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID167516320
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCc3ccnc(F)c3)cc21.Cl
InChIInChI=1S/C16H16FN3O3.ClH/c1-20-13-7-11(22-8-10-4-5-19-15(17)6-10)2-3-14(13)23-9-12(18)16(20)21;/h2-7,12H,8-9,18H2,1H3;1H/t12-;/m0./s1
InChIKeyIROROJUTLMOAFM-YDALLXLXSA-N
XLogP1.90
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
(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-(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-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516260
(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
(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-[(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
3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156843043
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 167516320) is (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2ccc(OCc3ccnc(F)c3)cc21.Cl.
What is the InChIKey of (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is IROROJUTLMOAFM-YDALLXLXSA-N. The full InChI is InChI=1S/C16H16FN3O3.ClH/c1-20-13-7-11(22-8-10-4-5-19-15(17)6-10)2-3-14(13)23-9-12(18)16(20)21;/h2-7,12H,8-9,18H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 353.78 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 167516320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).