N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide

C28H30FN3O2 — CID 69197348

IUPACN-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCN2CCCC2CN2c3ccc(F)cc3COc3ccccc32)cc1
InChIInChI=1S/C28H30FN3O2/c1-20(33)30-24-11-8-21(9-12-24)14-16-31-15-4-5-25(31)18-32-26-13-10-23(29)17-22(26)19-34-28-7-3-2-6-27(28)32/h2-3,6-13,17,25H,4-5,14-16,18-19H2,1H3,(H,30,33)
InChIKeyYIAZISJSPKWCJF-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.52
Rot. Bonds6

About N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide

N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide (PubChem CID 69197348) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
PubChem CID69197348
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC NameN-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCN2CCCC2CN2c3ccc(F)cc3COc3ccccc32)cc1
InChIInChI=1S/C28H30FN3O2/c1-20(33)30-24-11-8-21(9-12-24)14-16-31-15-4-5-25(31)18-32-26-13-10-23(29)17-22(26)19-34-28-7-3-2-6-27(28)32/h2-3,6-13,17,25H,4-5,14-16,18-19H2,1H3,(H,30,33)
InChIKeyYIAZISJSPKWCJF-UHFFFAOYSA-N
XLogP5.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide (CID 69197348) is N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCN2CCCC2CN2c3ccc(F)cc3COc3ccccc32)cc1.
What is the InChIKey of N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide?
The InChIKey is YIAZISJSPKWCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-20(33)30-24-11-8-21(9-12-24)14-16-31-15-4-5-25(31)18-32-26-13-10-23(29)17-22(26)19-34-28-7-3-2-6-27(28)32/h2-3,6-13,17,25H,4-5,14-16,18-19H2,1H3,(H,30,33).
What are the key properties of N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide?
N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 459.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 69197348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).