2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid

C18H19NO4 — CID 77097937

IUPAC2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCOc2ccc(CO)cc2C1
InChIInChI=1S/C18H19NO4/c20-12-13-5-6-17-15(9-13)11-19(7-8-23-17)10-14-3-1-2-4-16(14)18(21)22/h1-6,9,20H,7-8,10-12H2,(H,21,22)
InChIKeyIJFUBNQWGFKMGM-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.27
Rot. Bonds4

About 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid

2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid (PubChem CID 77097937) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
PubChem CID77097937
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCOc2ccc(CO)cc2C1
InChIInChI=1S/C18H19NO4/c20-12-13-5-6-17-15(9-13)11-19(7-8-23-17)10-14-3-1-2-4-16(14)18(21)22/h1-6,9,20H,7-8,10-12H2,(H,21,22)
InChIKeyIJFUBNQWGFKMGM-UHFFFAOYSA-N
XLogP2.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 131887032
CID 131887032
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 91830103
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 72898974
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 91837409
[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 99930138
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 124750964
4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465283
2-[4-[[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 118757614
[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 56902169
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone
CID 91924341
1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70770100

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid (CID 77097937) is 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCOc2ccc(CO)cc2C1.
What is the InChIKey of 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid?
The InChIKey is IJFUBNQWGFKMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-12-13-5-6-17-15(9-13)11-19(7-8-23-17)10-14-3-1-2-4-16(14)18(21)22/h1-6,9,20H,7-8,10-12H2,(H,21,22).
What are the key properties of 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid?
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 77097937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).