N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine

C20H22N4O — CID 71262272

IUPACN'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
SMILESNCCNc1cc(N2CCOc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C20H22N4O/c21-9-10-22-18-13-20(23-17-7-3-2-6-16(17)18)24-11-12-25-19-8-4-1-5-15(19)14-24/h1-8,13H,9-12,14,21H2,(H,22,23)
InChIKeyMFDGFYNDFISMJK-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.00
Rot. Bonds4

About N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine

N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine (PubChem CID 71262272) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
PubChem CID71262272
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC NameN'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
SMILESNCCNc1cc(N2CCOc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C20H22N4O/c21-9-10-22-18-13-20(23-17-7-3-2-6-16(17)18)24-11-12-25-19-8-4-1-5-15(19)14-24/h1-8,13H,9-12,14,21H2,(H,22,23)
InChIKeyMFDGFYNDFISMJK-UHFFFAOYSA-N
XLogP3.00
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine (CID 71262272) is N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine is NCCNc1cc(N2CCOc3ccccc3C2)nc2ccccc12.
What is the InChIKey of N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine?
The InChIKey is MFDGFYNDFISMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-9-10-22-18-13-20(23-17-7-3-2-6-16(17)18)24-11-12-25-19-8-4-1-5-15(19)14-24/h1-8,13H,9-12,14,21H2,(H,22,23).
What are the key properties of N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine?
N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine has a molecular weight of 334.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 71262272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).