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

C20H23N3O3 — CID 53300169

IUPACN-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2OCC(=O)N1Cc1ccccn1
InChIInChI=1S/C20H23N3O3/c1-2-3-11-22-20(25)19-16-9-4-5-10-17(16)26-14-18(24)23(19)13-15-8-6-7-12-21-15/h4-10,12,19H,2-3,11,13-14H2,1H3,(H,22,25)
InChIKeyGVCJKZABNJIJKD-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.46
Rot. Bonds6

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

N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300169) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300169
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2OCC(=O)N1Cc1ccccn1
InChIInChI=1S/C20H23N3O3/c1-2-3-11-22-20(25)19-16-9-4-5-10-17(16)26-14-18(24)23(19)13-15-8-6-7-12-21-15/h4-10,12,19H,2-3,11,13-14H2,1H3,(H,22,25)
InChIKeyGVCJKZABNJIJKD-UHFFFAOYSA-N
XLogP2.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.46
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-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide (CID 53300169) is N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide is CCCCNC(=O)C1c2ccccc2OCC(=O)N1Cc1ccccn1.
What is the InChIKey of N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is GVCJKZABNJIJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-3-11-22-20(25)19-16-9-4-5-10-17(16)26-14-18(24)23(19)13-15-8-6-7-12-21-15/h4-10,12,19H,2-3,11,13-14H2,1H3,(H,22,25).
What are the key properties of N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).