N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

C14H16N2O4 — CID 142799671

IUPACN-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NC(=O)C1CC1)c1ccc2c(c1)OC(O)CNC2
InChIInChI=1S/C14H16N2O4/c17-12-7-15-6-10-4-3-9(5-11(10)20-12)14(19)16-13(18)8-1-2-8/h3-5,8,12,15,17H,1-2,6-7H2,(H,16,18,19)
InChIKeyCHEJHYFLSWMUAL-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.15
Rot. Bonds2

About N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (PubChem CID 142799671) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
PubChem CID142799671
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NC(=O)C1CC1)c1ccc2c(c1)OC(O)CNC2
InChIInChI=1S/C14H16N2O4/c17-12-7-15-6-10-4-3-9(5-11(10)20-12)14(19)16-13(18)8-1-2-8/h3-5,8,12,15,17H,1-2,6-7H2,(H,16,18,19)
InChIKeyCHEJHYFLSWMUAL-UHFFFAOYSA-N
XLogP0.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (CID 142799671) is N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is O=C(NC(=O)C1CC1)c1ccc2c(c1)OC(O)CNC2.
What is the InChIKey of N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The InChIKey is CHEJHYFLSWMUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12-7-15-6-10-4-3-9(5-11(10)20-12)14(19)16-13(18)8-1-2-8/h3-5,8,12,15,17H,1-2,6-7H2,(H,16,18,19).
What are the key properties of N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide has a molecular weight of 276.29 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropanecarbonyl)-2-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142799671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).