N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide

C25H32N2O3 — CID 75361936

IUPACN-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)CNC(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIInChI=1S/C25H32N2O3/c1-16(28)21-3-2-20-4-6-27(7-5-22(20)11-21)23(29)15-26-24(30)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-3,11,17-19H,4-10,12-15H2,1H3,(H,26,30)
InChIKeyXAMHRAVJIOQJGV-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.15
Rot. Bonds4

About N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide

N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 75361936) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide
PubChem CID75361936
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)CNC(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIInChI=1S/C25H32N2O3/c1-16(28)21-3-2-20-4-6-27(7-5-22(20)11-21)23(29)15-26-24(30)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-3,11,17-19H,4-10,12-15H2,1H3,(H,26,30)
InChIKeyXAMHRAVJIOQJGV-UHFFFAOYSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide (CID 75361936) is N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide is CC(=O)c1ccc2c(c1)CCN(C(=O)CNC(=O)C13CC4CC(CC(C4)C1)C3)CC2.
What is the InChIKey of N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is XAMHRAVJIOQJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16(28)21-3-2-20-4-6-27(7-5-22(20)11-21)23(29)15-26-24(30)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-3,11,17-19H,4-10,12-15H2,1H3,(H,26,30).
What are the key properties of N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide?
N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 75361936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).