4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline

C28H32FN3O — CID 69197906

IUPAC4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CCN2CCCC2CN2c3ccccc3OCc3c(F)cccc32)cc1
InChIInChI=1S/C28H32FN3O/c1-30(2)22-14-12-21(13-15-22)16-18-31-17-6-7-23(31)19-32-26-10-5-8-25(29)24(26)20-33-28-11-4-3-9-27(28)32/h3-5,8-15,23H,6-7,16-20H2,1-2H3
InChIKeyAPDCOZJKHIVRII-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.63
Rot. Bonds6

About 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline

4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline (PubChem CID 69197906) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
PubChem CID69197906
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CCN2CCCC2CN2c3ccccc3OCc3c(F)cccc32)cc1
InChIInChI=1S/C28H32FN3O/c1-30(2)22-14-12-21(13-15-22)16-18-31-17-6-7-23(31)19-32-26-10-5-8-25(29)24(26)20-33-28-11-4-3-9-27(28)32/h3-5,8-15,23H,6-7,16-20H2,1-2H3
InChIKeyAPDCOZJKHIVRII-UHFFFAOYSA-N
XLogP5.63
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Fluoro-phenyl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 10593421
1-(2-Isopropoxy-phenyl)-4-(4-pyrrolidin-1-ylmethyl-benzyl)-piperazine
CID 10524634
1-(2-Methoxyphenyl)-4-(3-phenyl-3-(4-(trifluoromethyl)phenoxy)propyl)piperazine
CID 10600444
1-[2-(4-Fluoro-benzyloxy)-ethyl]-4-(2-methoxy-phenyl)-piperazine
CID 23276578
1-Benzyl-4-(2-ethoxyphenyl)piperazine
CID 231915
(4-{3-[4-(2-Ethoxyphenyl)-1-piperazinyl]-1-propen-1-yl}phenyl)dimethylamine
CID 1376242
1-(3-(4-Methoxyphenoxy)-3-phenylpropyl)-4-(2-methoxyphenyl)piperazine
CID 10574764
1-(2-Phenylethyl)-4-(2-propan-2-yloxyphenyl)piperazine
CID 134150497
(2S)-4-[2-(2,3-dihydroindol-1-yl)ethyl]-2-[(4-fluorophenoxy)methyl]morpholine
CID 71061611
1-(2-Ethoxyphenyl)-4-[3-(3-phenylpropoxy)propyl]piperazine
CID 155551283
5-[(2-Ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]
CID 134794200
(3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166627799

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline (CID 69197906) is 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline is CN(C)c1ccc(CCN2CCCC2CN2c3ccccc3OCc3c(F)cccc32)cc1.
What is the InChIKey of 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline?
The InChIKey is APDCOZJKHIVRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O/c1-30(2)22-14-12-21(13-15-22)16-18-31-17-6-7-23(31)19-32-26-10-5-8-25(29)24(26)20-33-28-11-4-3-9-27(28)32/h3-5,8-15,23H,6-7,16-20H2,1-2H3.
What are the key properties of 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline?
4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline has a molecular weight of 445.58 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 69197906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).