11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine

C28H32N2O3 — CID 15481932

IUPAC11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
SMILESCOc1ccc(CCN2CCC[C@H]2CN2c3ccccc3COc3ccccc32)cc1OC
InChIInChI=1S/C28H32N2O3/c1-31-27-14-13-21(18-28(27)32-2)15-17-29-16-7-9-23(29)19-30-24-10-4-3-8-22(24)20-33-26-12-6-5-11-25(26)30/h3-6,8,10-14,18,23H,7,9,15-17,19-20H2,1-2H3/t23-/m0/s1
InChIKeyQIEHTGALENZILA-QHCPKHFHSA-N
MW444.58 g/mol
LogP5.44
Rot. Bonds7

About 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine

11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (PubChem CID 15481932) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
PubChem CID15481932
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
SMILESCOc1ccc(CCN2CCC[C@H]2CN2c3ccccc3COc3ccccc32)cc1OC
InChIInChI=1S/C28H32N2O3/c1-31-27-14-13-21(18-28(27)32-2)15-17-29-16-7-9-23(29)19-30-24-10-4-3-8-22(24)20-33-26-12-6-5-11-25(26)30/h3-6,8,10-14,18,23H,7,9,15-17,19-20H2,1-2H3/t23-/m0/s1
InChIKeyQIEHTGALENZILA-QHCPKHFHSA-N
XLogP5.44
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18435496
11-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18625574
3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline
CID 18534761
11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59062713
4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
CID 18534759
3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 69201102
2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
CID 59062715
9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59644026
8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
CID 69199666
3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69199414
9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59644015
N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
CID 69200329

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (CID 15481932) is 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is COc1ccc(CCN2CCC[C@H]2CN2c3ccccc3COc3ccccc32)cc1OC.
What is the InChIKey of 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is QIEHTGALENZILA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-31-27-14-13-21(18-28(27)32-2)15-17-29-16-7-9-23(29)19-30-24-10-4-3-8-22(24)20-33-26-12-6-5-11-25(26)30/h3-6,8,10-14,18,23H,7,9,15-17,19-20H2,1-2H3/t23-/m0/s1.
What are the key properties of 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 444.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 15481932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).