N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine

C28H32FN3O2 — CID 69202079

IUPACN-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine
SMILESCN(CCc1cccc(N2CCOCC2)c1)CCN1c2ccc(F)cc2COc2ccccc21
InChIInChI=1S/C28H32FN3O2/c1-30(12-11-22-5-4-6-25(19-22)31-15-17-33-18-16-31)13-14-32-26-10-9-24(29)20-23(26)21-34-28-8-3-2-7-27(28)32/h2-10,19-20H,11-18,21H2,1H3
InChIKeyZCKKSKVCZPGQGN-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.87
Rot. Bonds7

About N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine

N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine (PubChem CID 69202079) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine
PubChem CID69202079
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC NameN-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine
SMILESCN(CCc1cccc(N2CCOCC2)c1)CCN1c2ccc(F)cc2COc2ccccc21
InChIInChI=1S/C28H32FN3O2/c1-30(12-11-22-5-4-6-25(19-22)31-15-17-33-18-16-31)13-14-32-26-10-9-24(29)20-23(26)21-34-28-8-3-2-7-27(28)32/h2-10,19-20H,11-18,21H2,1H3
InChIKeyZCKKSKVCZPGQGN-UHFFFAOYSA-N
XLogP4.87
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine?
The IUPAC name of N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine (CID 69202079) is N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine.
What is the SMILES notation for N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine?
The canonical SMILES for N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine is CN(CCc1cccc(N2CCOCC2)c1)CCN1c2ccc(F)cc2COc2ccccc21.
What is the InChIKey of N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine?
The InChIKey is ZCKKSKVCZPGQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-30(12-11-22-5-4-6-25(19-22)31-15-17-33-18-16-31)13-14-32-26-10-9-24(29)20-23(26)21-34-28-8-3-2-7-27(28)32/h2-10,19-20H,11-18,21H2,1H3.
What are the key properties of N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine?
N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine has a molecular weight of 461.58 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(3-morpholin-4-ylphenyl)ethanamine is sourced from PubChem (CID 69202079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).