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

C14H15N3O3 — CID 90652881

IUPAC[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
SMILESO=C(c1cnc[nH]1)N1CCOc2ccc(CO)cc2C1
InChIInChI=1S/C14H15N3O3/c18-8-10-1-2-13-11(5-10)7-17(3-4-20-13)14(19)12-6-15-9-16-12/h1-2,5-6,9,18H,3-4,7-8H2,(H,15,16)
InChIKeyTZTFCLGPECZHFE-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.94
Rot. Bonds2

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

[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone (PubChem CID 90652881) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone.

Molecular Properties

Compound Name[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
PubChem CID90652881
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
SMILESO=C(c1cnc[nH]1)N1CCOc2ccc(CO)cc2C1
InChIInChI=1S/C14H15N3O3/c18-8-10-1-2-13-11(5-10)7-17(3-4-20-13)14(19)12-6-15-9-16-12/h1-2,5-6,9,18H,3-4,7-8H2,(H,15,16)
InChIKeyTZTFCLGPECZHFE-UHFFFAOYSA-N
XLogP0.94
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 72898974
[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 72888758
[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604319
7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122565123
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(2-hydroxyethyl)phenyl]methanone
CID 59604873
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
(2R)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-naphthalen-2-yloxypropan-1-one
CID 97154336
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrazin-2-ylmethanone
CID 26352839
7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126423564

Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone?
The IUPAC name of [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone (CID 90652881) is [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone.
What is the SMILES notation for [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone?
The canonical SMILES for [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone is O=C(c1cnc[nH]1)N1CCOc2ccc(CO)cc2C1.
What is the InChIKey of [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone?
The InChIKey is TZTFCLGPECZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-8-10-1-2-13-11(5-10)7-17(3-4-20-13)14(19)12-6-15-9-16-12/h1-2,5-6,9,18H,3-4,7-8H2,(H,15,16).
What are the key properties of [7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone?
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone has a molecular weight of 273.29 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 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]-(1H-imidazol-5-yl)methanone is sourced from PubChem (CID 90652881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).