(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid

C16H18N2O4 — CID 126432863

IUPAC(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C=CCN1C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C16H18N2O4/c19-15(18-7-3-5-13(18)16(20)21)11-17-8-9-22-14-6-2-1-4-12(14)10-17/h1-6,13H,7-11H2,(H,20,21)/t13-/m0/s1
InChIKeyKYERKXKUMOVELZ-ZDUSSCGKSA-N
MW302.33 g/mol
LogP0.73
Rot. Bonds3

About (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid

(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 126432863) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID126432863
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C=CCN1C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C16H18N2O4/c19-15(18-7-3-5-13(18)16(20)21)11-17-8-9-22-14-6-2-1-4-12(14)10-17/h1-6,13H,7-11H2,(H,20,21)/t13-/m0/s1
InChIKeyKYERKXKUMOVELZ-ZDUSSCGKSA-N
XLogP0.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

US11203600, Example 21
CID 142475941
1-(2,3,4,5-Tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
CID 18352685
1-(2-methylpropyl)-4-[(1S)-2-phenoxy-1-phenylethyl]-1,4-diazepan-5-one
CID 24761292
1-Benzyl-4-(2-phenoxyethyl)-1,4-diazepan-5-one
CID 24761307
4-[(1S)-2-phenoxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 24761337
1-benzyl-4-[(2S)-3-methyl-1-phenoxybutan-2-yl]-1,4-diazepan-5-one
CID 24766809
2-(Cyclohexylcarbonyl)-4-oxo-1,2,3,6,7,12b-hexahydropyrazino[1,2-d][1,4]benzoxazepine
CID 14547399
US11203600, Example 6
CID 142475965
1-(Azepan-1-yl)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propan-1-one
CID 45856781
(2-Fluoro-6-isopropoxyphenyl)(4-methyl-1,4-diazepan-1-YL)acetic acid
CID 72868277
(4-Cyclopentyl-1,4-diazepan-1-YL)(2-methoxyphenyl)acetic acid
CID 72901360
N-(2-methoxybenzyl)-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
CID 72907975

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid (CID 126432863) is (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid is O=C(O)[C@@H]1C=CCN1C(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is KYERKXKUMOVELZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-15(18-7-3-5-13(18)16(20)21)11-17-8-9-22-14-6-2-1-4-12(14)10-17/h1-6,13H,7-11H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid?
(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 126432863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).