N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide

C27H31N5O2 — CID 90316678

IUPACN-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCN1C=CC(N2CCN(c3ccc(NC(=O)C(C)(C)C)cc3C#N)CC2)c2ccccc2C1=O
InChIInChI=1S/C27H31N5O2/c1-27(2,3)26(34)29-20-9-10-23(19(17-20)18-28)31-13-15-32(16-14-31)24-11-12-30(4)25(33)22-8-6-5-7-21(22)24/h5-12,17,24H,13-16H2,1-4H3,(H,29,34)
InChIKeyNMBYGDGGNQLKIT-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.01
Rot. Bonds3

About N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 90316678) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID90316678
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCN1C=CC(N2CCN(c3ccc(NC(=O)C(C)(C)C)cc3C#N)CC2)c2ccccc2C1=O
InChIInChI=1S/C27H31N5O2/c1-27(2,3)26(34)29-20-9-10-23(19(17-20)18-28)31-13-15-32(16-14-31)24-11-12-30(4)25(33)22-8-6-5-7-21(22)24/h5-12,17,24H,13-16H2,1-4H3,(H,29,34)
InChIKeyNMBYGDGGNQLKIT-UHFFFAOYSA-N
XLogP4.01
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 90316678) is N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide is CN1C=CC(N2CCN(c3ccc(NC(=O)C(C)(C)C)cc3C#N)CC2)c2ccccc2C1=O.
What is the InChIKey of N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is NMBYGDGGNQLKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-27(2,3)26(34)29-20-9-10-23(19(17-20)18-28)31-13-15-32(16-14-31)24-11-12-30(4)25(33)22-8-6-5-7-21(22)24/h5-12,17,24H,13-16H2,1-4H3,(H,29,34).
What are the key properties of N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 457.58 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 90316678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).