N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide

C26H30N4O4 — CID 137255278

About N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide

N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide (PubChem CID 137255278) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
• PubChem CID: 137255278
• Molecular Formula: C26H30N4O4
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.23
• IUPAC Name: N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2N=O)c1-c1ccc2c(c1)CCCN(C)C2
• InChI: InChI=1S/C26H30N4O4/c1-5-27-26(32)24-23(17-8-9-18-14-30(4)10-6-7-16(18)11-17)25(34-29-24)20-12-19(15(2)3)22(31)13-21(20)28-33/h8-9,11-13,15,31H,5-7,10,14H2,1-4H3,(H,27,32)
• InChIKey: COKIKKGOLPNDHL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 108.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide (CID 137255278) is N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2N=O)c1-c1ccc2c(c1)CCCN(C)C2.

What is the InChIKey of N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?

The InChIKey is COKIKKGOLPNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-5-27-26(32)24-23(17-8-9-18-14-30(4)10-6-7-16(18)11-17)25(34-29-24)20-12-19(15(2)3)22(31)13-21(20)28-33/h8-9,11-13,15,31H,5-7,10,14H2,1-4H3,(H,27,32).

What are the key properties of N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?

N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 137255278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).