N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C27H29ClN4O3 — CID 118555836

IUPACN-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCNC(C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3ccc(C#N)cc23)C1=O.Cl
InChIInChI=1S/C27H28N4O3.ClH/c1-17(29-2)26(32)30-23-12-10-20-6-4-5-7-24(20)31(27(23)33)16-22-21-14-18(15-28)8-9-19(21)11-13-25(22)34-3;/h4-9,11,13-14,17,23,29H,10,12,16H2,1-3H3,(H,30,32);1H
InChIKeySSHGMQKZXKCIFU-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.71
Rot. Bonds6

About N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118555836) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID118555836
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC NameN-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCNC(C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3ccc(C#N)cc23)C1=O.Cl
InChIInChI=1S/C27H28N4O3.ClH/c1-17(29-2)26(32)30-23-12-10-20-6-4-5-7-24(20)31(27(23)33)16-22-21-14-18(15-28)8-9-19(21)11-13-25(22)34-3;/h4-9,11,13-14,17,23,29H,10,12,16H2,1-3H3,(H,30,32);1H
InChIKeySSHGMQKZXKCIFU-UHFFFAOYSA-N
XLogP3.71
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118555836) is N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3ccc(C#N)cc23)C1=O.Cl.
What is the InChIKey of N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is SSHGMQKZXKCIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3.ClH/c1-17(29-2)26(32)30-23-12-10-20-6-4-5-7-24(20)31(27(23)33)16-22-21-14-18(15-28)8-9-19(21)11-13-25(22)34-3;/h4-9,11,13-14,17,23,29H,10,12,16H2,1-3H3,(H,30,32);1H.
What are the key properties of N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 493.01 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118555836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).