N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide

C30H28N4O3 — CID 42804140

About N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide

N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide (PubChem CID 42804140) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide
• PubChem CID: 42804140
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide
• SMILES: CCC1Oc2ccc(NC(=O)c3cnc4ccccc4n3)cc2CN(C2CCCc3ccccc32)C1=O
• InChI: InChI=1S/C30H28N4O3/c1-2-27-30(36)34(26-13-7-9-19-8-3-4-10-22(19)26)18-20-16-21(14-15-28(20)37-27)32-29(35)25-17-31-23-11-5-6-12-24(23)33-25/h3-6,8,10-12,14-17,26-27H,2,7,9,13,18H2,1H3,(H,32,35)
• InChIKey: KHESTQIVIIMEFC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide (CID 42804140) is N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide is CCC1Oc2ccc(NC(=O)c3cnc4ccccc4n3)cc2CN(C2CCCc3ccccc32)C1=O.

What is the InChIKey of N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide?

The InChIKey is KHESTQIVIIMEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-2-27-30(36)34(26-13-7-9-19-8-3-4-10-22(19)26)18-20-16-21(14-15-28(20)37-27)32-29(35)25-17-31-23-11-5-6-12-24(23)33-25/h3-6,8,10-12,14-17,26-27H,2,7,9,13,18H2,1H3,(H,32,35).

What are the key properties of N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide?

N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 42804140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).