11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride

C27H31ClN2O2 — CID 11974305

IUPAC11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
SMILESCOc1ccc(CCN2CCC[C@@H]2CN2c3ccccc3COc3ccccc32)cc1.Cl
InChIInChI=1S/C27H30N2O2.ClH/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29;/h2-5,7,9-15,23H,6,8,16-20H2,1H3;1H/t23-;/m1./s1
InChIKeyQVEPWCHFXPHWJG-GNAFDRTKSA-N
MW451.01 g/mol
LogP5.85
Rot. Bonds6

About 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride

11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride (PubChem CID 11974305) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride.

Molecular Properties

Compound Name11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
PubChem CID11974305
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
SMILESCOc1ccc(CCN2CCC[C@@H]2CN2c3ccccc3COc3ccccc32)cc1.Cl
InChIInChI=1S/C27H30N2O2.ClH/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29;/h2-5,7,9-15,23H,6,8,16-20H2,1H3;1H/t23-;/m1./s1
InChIKeyQVEPWCHFXPHWJG-GNAFDRTKSA-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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Frequently Asked Questions

What is the IUPAC name of 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The IUPAC name of 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride (CID 11974305) is 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride.
What is the SMILES notation for 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The canonical SMILES for 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride is COc1ccc(CCN2CCC[C@@H]2CN2c3ccccc3COc3ccccc32)cc1.Cl.
What is the InChIKey of 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The InChIKey is QVEPWCHFXPHWJG-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H30N2O2.ClH/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29;/h2-5,7,9-15,23H,6,8,16-20H2,1H3;1H/t23-;/m1./s1.
What are the key properties of 11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
11-[[(2R)-1-[2-(4-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-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride is sourced from PubChem (CID 11974305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).