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

C23H21N3O3 — CID 53300139

IUPACN-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESO=C(NCc1ccccc1)C1c2ccccc2OCC(=O)N1Cc1cccnc1
InChIInChI=1S/C23H21N3O3/c27-21-16-29-20-11-5-4-10-19(20)22(26(21)15-18-9-6-12-24-13-18)23(28)25-14-17-7-2-1-3-8-17/h1-13,22H,14-16H2,(H,25,28)
InChIKeyFKFQCKLVHPHRKZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.86
Rot. Bonds5

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

N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300139) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300139
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESO=C(NCc1ccccc1)C1c2ccccc2OCC(=O)N1Cc1cccnc1
InChIInChI=1S/C23H21N3O3/c27-21-16-29-20-11-5-4-10-19(20)22(26(21)15-18-9-6-12-24-13-18)23(28)25-14-17-7-2-1-3-8-17/h1-13,22H,14-16H2,(H,25,28)
InChIKeyFKFQCKLVHPHRKZ-UHFFFAOYSA-N
XLogP2.86
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide (CID 53300139) is N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide is O=C(NCc1ccccc1)C1c2ccccc2OCC(=O)N1Cc1cccnc1.
What is the InChIKey of N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is FKFQCKLVHPHRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c27-21-16-29-20-11-5-4-10-19(20)22(26(21)15-18-9-6-12-24-13-18)23(28)25-14-17-7-2-1-3-8-17/h1-13,22H,14-16H2,(H,25,28).
What are the key properties of N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide?
N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).