N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C28H32N4O3 — CID 12049910

About N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 12049910) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• PubChem CID: 12049910
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• SMILES: N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccc4c(c3)NC(=O)CO4)CC1)CC2
• InChI: InChI=1S/C28H32N4O3/c29-17-20-1-4-21-10-13-32(14-11-22(21)15-20)12-9-19-2-6-24(7-3-19)30-28(34)23-5-8-26-25(16-23)31-27(33)18-35-26/h1,4-5,8,15-16,19,24H,2-3,6-7,9-14,18H2,(H,30,34)(H,31,33)
• InChIKey: GPTQQMCUGXMPIE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The IUPAC name of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 12049910) is N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

What is the SMILES notation for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The canonical SMILES for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccc4c(c3)NC(=O)CO4)CC1)CC2.

What is the InChIKey of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The InChIKey is GPTQQMCUGXMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c29-17-20-1-4-21-10-13-32(14-11-22(21)15-20)12-9-19-2-6-24(7-3-19)30-28(34)23-5-8-26-25(16-23)31-27(33)18-35-26/h1,4-5,8,15-16,19,24H,2-3,6-7,9-14,18H2,(H,30,34)(H,31,33).

What are the key properties of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 12049910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).