N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide

C21H19N3O3 — CID 91632318

IUPACN-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide
SMILESO=C(NCCN1Cc2ccccc2OCC1=O)c1nccc2ccccc12
InChIInChI=1S/C21H19N3O3/c25-19-14-27-18-8-4-2-6-16(18)13-24(19)12-11-23-21(26)20-17-7-3-1-5-15(17)9-10-22-20/h1-10H,11-14H2,(H,23,26)
InChIKeyXDOJPVUXAHJODB-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.39
Rot. Bonds4

About N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide

N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide (PubChem CID 91632318) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide
PubChem CID91632318
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide
SMILESO=C(NCCN1Cc2ccccc2OCC1=O)c1nccc2ccccc12
InChIInChI=1S/C21H19N3O3/c25-19-14-27-18-8-4-2-6-16(18)13-24(19)12-11-23-21(26)20-17-7-3-1-5-15(17)9-10-22-20/h1-10H,11-14H2,(H,23,26)
InChIKeyXDOJPVUXAHJODB-UHFFFAOYSA-N
XLogP2.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide (CID 91632318) is N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide is O=C(NCCN1Cc2ccccc2OCC1=O)c1nccc2ccccc12.
What is the InChIKey of N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide?
The InChIKey is XDOJPVUXAHJODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-19-14-27-18-8-4-2-6-16(18)13-24(19)12-11-23-21(26)20-17-7-3-1-5-15(17)9-10-22-20/h1-10H,11-14H2,(H,23,26).
What are the key properties of N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide?
N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 91632318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).