4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline

C27H31N3O — CID 18534759

IUPAC4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
SMILESCNc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1
InChIInChI=1S/C27H31N3O/c1-28-23-14-12-21(13-15-23)16-18-29-17-6-8-24(29)19-30-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)30/h2-5,7,9-15,24,28H,6,8,16-20H2,1H3
InChIKeyXSPQGFKZTZPPLP-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.47
Rot. Bonds6

About 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline

4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline (PubChem CID 18534759) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
PubChem CID18534759
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
SMILESCNc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1
InChIInChI=1S/C27H31N3O/c1-28-23-14-12-21(13-15-23)16-18-29-17-6-8-24(29)19-30-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)30/h2-5,7,9-15,24,28H,6,8,16-20H2,1H3
InChIKeyXSPQGFKZTZPPLP-UHFFFAOYSA-N
XLogP5.47
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18625574
11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 15481932
9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69220881
N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
CID 69200329
N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
CID 69197348
11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59062713
3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline
CID 18534761
2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
CID 59062715
11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18435496
9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59644026
4-[2-[2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
CID 69197906
8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
CID 69199666

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline?
The IUPAC name of 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline (CID 18534759) is 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline.
What is the SMILES notation for 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline?
The canonical SMILES for 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline is CNc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1.
What is the InChIKey of 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline?
The InChIKey is XSPQGFKZTZPPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-28-23-14-12-21(13-15-23)16-18-29-17-6-8-24(29)19-30-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)30/h2-5,7,9-15,24,28H,6,8,16-20H2,1H3.
What are the key properties of 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline?
4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline has a molecular weight of 413.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline is sourced from PubChem (CID 18534759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).