[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone

C18H19NO4 — CID 144692530

IUPAC[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3ccc(CO)cc3C2)cc1
InChIInChI=1S/C18H19NO4/c1-22-16-5-3-14(4-6-16)18(21)19-8-9-23-17-7-2-13(12-20)10-15(17)11-19/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyHOSSLPXUWSWEGB-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.22
Rot. Bonds3

About [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone

[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 144692530) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID144692530
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3ccc(CO)cc3C2)cc1
InChIInChI=1S/C18H19NO4/c1-22-16-5-3-14(4-6-16)18(21)19-8-9-23-17-7-2-13(12-20)10-15(17)11-19/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyHOSSLPXUWSWEGB-UHFFFAOYSA-N
XLogP2.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
(2R)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-naphthalen-2-yloxypropan-1-one
CID 97154336
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29253685
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
CID 90652881
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
CID 166331484
[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604319
3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
CID 91910067
N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45200095

Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone (CID 144692530) is [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCOc3ccc(CO)cc3C2)cc1.
What is the InChIKey of [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is HOSSLPXUWSWEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-16-5-3-14(4-6-16)18(21)19-8-9-23-17-7-2-13(12-20)10-15(17)11-19/h2-7,10,20H,8-9,11-12H2,1H3.
What are the key properties of [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone?
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 313.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 144692530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).