N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

C19H22N2O4 — CID 53300171

IUPACN-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2OCC(=O)N1Cc1ccco1
InChIInChI=1S/C19H22N2O4/c1-2-3-10-20-19(23)18-15-8-4-5-9-16(15)25-13-17(22)21(18)12-14-7-6-11-24-14/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,20,23)
InChIKeyQAHBMMKCOHDIMK-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.66
Rot. Bonds6

About N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300171) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300171
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC NameN-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2OCC(=O)N1Cc1ccco1
InChIInChI=1S/C19H22N2O4/c1-2-3-10-20-19(23)18-15-8-4-5-9-16(15)25-13-17(22)21(18)12-14-7-6-11-24-14/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,20,23)
InChIKeyQAHBMMKCOHDIMK-UHFFFAOYSA-N
XLogP2.66
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (CID 53300171) is N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is CCCCNC(=O)C1c2ccccc2OCC(=O)N1Cc1ccco1.
What is the InChIKey of N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is QAHBMMKCOHDIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-3-10-20-19(23)18-15-8-4-5-9-16(15)25-13-17(22)21(18)12-14-7-6-11-24-14/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,20,23).
What are the key properties of N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).