(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C19H22N2O3 — CID 56748507

IUPAC(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)[C@H](C)N)CCO2
InChIInChI=1S/C19H22N2O3/c1-12-5-3-4-6-16(12)14-9-15-11-21(19(23)13(2)20)7-8-24-18(15)17(22)10-14/h3-6,9-10,13,22H,7-8,11,20H2,1-2H3/t13-/m0/s1
InChIKeyZRNRJJBJZCYOKV-ZDUSSCGKSA-N
MW326.40 g/mol
LogP2.44
Rot. Bonds2

About (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 56748507) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID56748507
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)[C@H](C)N)CCO2
InChIInChI=1S/C19H22N2O3/c1-12-5-3-4-6-16(12)14-9-15-11-21(19(23)13(2)20)7-8-24-18(15)17(22)10-14/h3-6,9-10,13,22H,7-8,11,20H2,1-2H3/t13-/m0/s1
InChIKeyZRNRJJBJZCYOKV-ZDUSSCGKSA-N
XLogP2.44
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
CID 56715908
(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154890925
(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride
CID 154887172
[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 56742335
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56704544
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56759217
(4-amino-2-pyridinyl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56708367
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154891992
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 56749349
methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 56719382
4-(2-fluoroethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56760529
7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56712271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 56748507) is (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is Cc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)[C@H](C)N)CCO2.
What is the InChIKey of (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is ZRNRJJBJZCYOKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-5-3-4-6-16(12)14-9-15-11-21(19(23)13(2)20)7-8-24-18(15)17(22)10-14/h3-6,9-10,13,22H,7-8,11,20H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 326.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 56748507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).