[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone

C26H34N2O3 — CID 56859309

IUPAC[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
SMILESCN1CCCCCC1C(=O)N1CCOc2ccc(C(O)CCc3ccccc3)cc2C1
InChIInChI=1S/C26H34N2O3/c1-27-15-7-3-6-10-23(27)26(30)28-16-17-31-25-14-12-21(18-22(25)19-28)24(29)13-11-20-8-4-2-5-9-20/h2,4-5,8-9,12,14,18,23-24,29H,3,6-7,10-11,13,15-17,19H2,1H3
InChIKeySFMBIZRIPTUGCV-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.95
Rot. Bonds5

About [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone

[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone (PubChem CID 56859309) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone.

Molecular Properties

Compound Name[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
PubChem CID56859309
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
SMILESCN1CCCCCC1C(=O)N1CCOc2ccc(C(O)CCc3ccccc3)cc2C1
InChIInChI=1S/C26H34N2O3/c1-27-15-7-3-6-10-23(27)26(30)28-16-17-31-25-14-12-21(18-22(25)19-28)24(29)13-11-20-8-4-2-5-9-20/h2,4-5,8-9,12,14,18,23-24,29H,3,6-7,10-11,13,15-17,19H2,1H3
InChIKeySFMBIZRIPTUGCV-UHFFFAOYSA-N
XLogP3.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone?
The IUPAC name of [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone (CID 56859309) is [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone.
What is the SMILES notation for [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone?
The canonical SMILES for [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone is CN1CCCCCC1C(=O)N1CCOc2ccc(C(O)CCc3ccccc3)cc2C1.
What is the InChIKey of [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone?
The InChIKey is SFMBIZRIPTUGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-27-15-7-3-6-10-23(27)26(30)28-16-17-31-25-14-12-21(18-22(25)19-28)24(29)13-11-20-8-4-2-5-9-20/h2,4-5,8-9,12,14,18,23-24,29H,3,6-7,10-11,13,15-17,19H2,1H3.
What are the key properties of [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone?
[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone has a molecular weight of 422.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone is sourced from PubChem (CID 56859309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).