11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride

C27H31ClN2O2 — CID 18435496

IUPAC11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
SMILESCOc1cccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)c1.Cl
InChIInChI=1S/C27H30N2O2.ClH/c1-30-24-11-6-8-21(18-24)15-17-28-16-7-10-23(28)19-29-25-12-3-2-9-22(25)20-31-27-14-5-4-13-26(27)29;/h2-6,8-9,11-14,18,23H,7,10,15-17,19-20H2,1H3;1H
InChIKeyAOGQCSARSZSBQR-UHFFFAOYSA-N
MW451.01 g/mol
LogP5.85
Rot. Bonds6

About 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride

11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride (PubChem CID 18435496) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride.

Molecular Properties

Compound Name11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
PubChem CID18435496
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
SMILESCOc1cccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)c1.Cl
InChIInChI=1S/C27H30N2O2.ClH/c1-30-24-11-6-8-21(18-24)15-17-28-16-7-10-23(28)19-29-25-12-3-2-9-22(25)20-31-27-14-5-4-13-26(27)29;/h2-6,8-9,11-14,18,23H,7,10,15-17,19-20H2,1H3;1H
InChIKeyAOGQCSARSZSBQR-UHFFFAOYSA-N
XLogP5.85
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.85
H-Bond Donors ≤ 50
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
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
3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 69201102
4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
CID 18534759
2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
CID 59062715
9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69220881
8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
CID 69199666
9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59644015
(3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol
CID 15481939
4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride
CID 69199455

Frequently Asked Questions

What is the IUPAC name of 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The IUPAC name of 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride (CID 18435496) is 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride.
What is the SMILES notation for 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The canonical SMILES for 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride is COc1cccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)c1.Cl.
What is the InChIKey of 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The InChIKey is AOGQCSARSZSBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2.ClH/c1-30-24-11-6-8-21(18-24)15-17-28-16-7-10-23(28)19-29-25-12-3-2-9-22(25)20-31-27-14-5-4-13-26(27)29;/h2-6,8-9,11-14,18,23H,7,10,15-17,19-20H2,1H3;1H.
What are the key properties of 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride has a molecular weight of 451.01 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride is sourced from PubChem (CID 18435496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).