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

C22H24F2N4 — CID 71255291

IUPACN'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2nc(N3CCC(F)(F)c4ccccc4C3)cc(NCCN)c2c1
InChIInChI=1S/C22H24F2N4/c1-15-6-7-19-17(12-15)20(26-10-9-25)13-21(27-19)28-11-8-22(23,24)18-5-3-2-4-16(18)14-28/h2-7,12-13H,8-11,14,25H2,1H3,(H,26,27)
InChIKeyGYXTZQMLCDYNPB-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.42
Rot. Bonds4

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

N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine (PubChem CID 71255291) has the molecular formula C22H24F2N4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
PubChem CID71255291
Molecular FormulaC22H24F2N4
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2nc(N3CCC(F)(F)c4ccccc4C3)cc(NCCN)c2c1
InChIInChI=1S/C22H24F2N4/c1-15-6-7-19-17(12-15)20(26-10-9-25)13-21(27-19)28-11-8-22(23,24)18-5-3-2-4-16(18)14-28/h2-7,12-13H,8-11,14,25H2,1H3,(H,26,27)
InChIKeyGYXTZQMLCDYNPB-UHFFFAOYSA-N
XLogP4.42
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]ethane-1,2-diamine?
The IUPAC name of N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine (CID 71255291) is N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-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]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine is Cc1ccc2nc(N3CCC(F)(F)c4ccccc4C3)cc(NCCN)c2c1.
What is the InChIKey of N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine?
The InChIKey is GYXTZQMLCDYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4/c1-15-6-7-19-17(12-15)20(26-10-9-25)13-21(27-19)28-11-8-22(23,24)18-5-3-2-4-16(18)14-28/h2-7,12-13H,8-11,14,25H2,1H3,(H,26,27).
What are the key properties of N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine?
N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine has a molecular weight of 382.46 g/mol, XLogP of 4.42, 4 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]ethane-1,2-diamine is sourced from PubChem (CID 71255291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).