[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid

C17H16N2O5 — CID 174190215

IUPAC[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid
SMILESCOCCN1C(=O)c2cc(NC(=O)O)ccc2Oc2ccccc21
InChIInChI=1S/C17H16N2O5/c1-23-9-8-19-13-4-2-3-5-15(13)24-14-7-6-11(18-17(21)22)10-12(14)16(19)20/h2-7,10,18H,8-9H2,1H3,(H,21,22)
InChIKeyJALAZPJUKGOQER-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.18
Rot. Bonds4

About [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid

[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid (PubChem CID 174190215) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid.

Molecular Properties

Compound Name[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid
PubChem CID174190215
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid
SMILESCOCCN1C(=O)c2cc(NC(=O)O)ccc2Oc2ccccc21
InChIInChI=1S/C17H16N2O5/c1-23-9-8-19-13-4-2-3-5-15(13)24-14-7-6-11(18-17(21)22)10-12(14)16(19)20/h2-7,10,18H,8-9H2,1H3,(H,21,22)
InChIKeyJALAZPJUKGOQER-UHFFFAOYSA-N
XLogP3.18
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947309
2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947312
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 20933384
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
CID 40947269
3-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947113
methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563041
[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40947157
2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947176
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propane-1-sulfonamide
CID 40889041
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947161

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid?
The IUPAC name of [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid (CID 174190215) is [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid.
What is the SMILES notation for [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid?
The canonical SMILES for [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid is COCCN1C(=O)c2cc(NC(=O)O)ccc2Oc2ccccc21.
What is the InChIKey of [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid?
The InChIKey is JALAZPJUKGOQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-9-8-19-13-4-2-3-5-15(13)24-14-7-6-11(18-17(21)22)10-12(14)16(19)20/h2-7,10,18H,8-9H2,1H3,(H,21,22).
What are the key properties of [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid?
[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid has a molecular weight of 328.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid is sourced from PubChem (CID 174190215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).