3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C18H20N2O3 — CID 122437821

IUPAC3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCCC1COc2cc(C(=O)NO)ccc2CN1c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-2-15-12-23-17-10-13(18(21)19-22)8-9-14(17)11-20(15)16-6-4-3-5-7-16/h3-10,15,22H,2,11-12H2,1H3,(H,19,21)
InChIKeyWQNBKSMFBDARTB-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.98
Rot. Bonds3

About 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122437821) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122437821
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCCC1COc2cc(C(=O)NO)ccc2CN1c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-2-15-12-23-17-10-13(18(21)19-22)8-9-14(17)11-20(15)16-6-4-3-5-7-16/h3-10,15,22H,2,11-12H2,1H3,(H,19,21)
InChIKeyWQNBKSMFBDARTB-UHFFFAOYSA-N
XLogP2.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122437821) is 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CCC1COc2cc(C(=O)NO)ccc2CN1c1ccccc1.
What is the InChIKey of 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is WQNBKSMFBDARTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-15-12-23-17-10-13(18(21)19-22)8-9-14(17)11-20(15)16-6-4-3-5-7-16/h3-10,15,22H,2,11-12H2,1H3,(H,19,21).
What are the key properties of 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122437821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).