N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine

C23H26F2N4 — CID 71255349

IUPACN'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cc(N2CCC(F)(F)c3ccccc3C2)nc2ccc(C)cc12
InChIInChI=1S/C23H26F2N4/c1-16-7-8-20-18(13-16)21(27-11-10-26-2)14-22(28-20)29-12-9-23(24,25)19-6-4-3-5-17(19)15-29/h3-8,13-14,26H,9-12,15H2,1-2H3,(H,27,28)
InChIKeyLFAHSUMJDRICJW-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.68
Rot. Bonds5

About N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine

N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine (PubChem CID 71255349) has the molecular formula C23H26F2N4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine
PubChem CID71255349
Molecular FormulaC23H26F2N4
Molecular Weight396.49 g/mol
Exact Mass396.21
IUPAC NameN'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cc(N2CCC(F)(F)c3ccccc3C2)nc2ccc(C)cc12
InChIInChI=1S/C23H26F2N4/c1-16-7-8-20-18(13-16)21(27-11-10-26-2)14-22(28-20)29-12-9-23(24,25)19-6-4-3-5-17(19)15-29/h3-8,13-14,26H,9-12,15H2,1-2H3,(H,27,28)
InChIKeyLFAHSUMJDRICJW-UHFFFAOYSA-N
XLogP4.68
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine (CID 71255349) is N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine is CNCCNc1cc(N2CCC(F)(F)c3ccccc3C2)nc2ccc(C)cc12.
What is the InChIKey of N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine?
The InChIKey is LFAHSUMJDRICJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4/c1-16-7-8-20-18(13-16)21(27-11-10-26-2)14-22(28-20)29-12-9-23(24,25)19-6-4-3-5-17(19)15-29/h3-8,13-14,26H,9-12,15H2,1-2H3,(H,27,28).
What are the key properties of N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine?
N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine has a molecular weight of 396.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 71255349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).