N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine

C22H25FN4 — CID 71255021

IUPACN'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2nc(N3CCCc4cc(F)ccc4C3)cc(NCCN)c2c1
InChIInChI=1S/C22H25FN4/c1-15-4-7-20-19(11-15)21(25-9-8-24)13-22(26-20)27-10-2-3-16-12-18(23)6-5-17(16)14-27/h4-7,11-13H,2-3,8-10,14,24H2,1H3,(H,25,26)
InChIKeyWCVTZIXMQSKYKR-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.01
Rot. Bonds4

About N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine

N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine (PubChem CID 71255021) has the molecular formula C22H25FN4 and a molecular weight of 364.47 g/mol. Its IUPAC name is N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
PubChem CID71255021
Molecular FormulaC22H25FN4
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC NameN'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2nc(N3CCCc4cc(F)ccc4C3)cc(NCCN)c2c1
InChIInChI=1S/C22H25FN4/c1-15-4-7-20-19(11-15)21(25-9-8-24)13-22(26-20)27-10-2-3-16-12-18(23)6-5-17(16)14-27/h4-7,11-13H,2-3,8-10,14,24H2,1H3,(H,25,26)
InChIKeyWCVTZIXMQSKYKR-UHFFFAOYSA-N
XLogP4.01
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine (CID 71255021) is N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine is Cc1ccc2nc(N3CCCc4cc(F)ccc4C3)cc(NCCN)c2c1.
What is the InChIKey of N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine?
The InChIKey is WCVTZIXMQSKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4/c1-15-4-7-20-19(11-15)21(25-9-8-24)13-22(26-20)27-10-2-3-16-12-18(23)6-5-17(16)14-27/h4-7,11-13H,2-3,8-10,14,24H2,1H3,(H,25,26).
What are the key properties of N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine?
N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine has a molecular weight of 364.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 71255021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).