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

C27H30ClFN2O2 — CID 69201102

IUPAC3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
SMILESCOc1ccc(CCN2CCC[C@@H]2CN2c3ccccc3COc3cc(F)ccc32)cc1.Cl
InChIInChI=1S/C27H29FN2O2.ClH/c1-31-24-11-8-20(9-12-24)14-16-29-15-4-6-23(29)18-30-25-7-3-2-5-21(25)19-32-27-17-22(28)10-13-26(27)30;/h2-3,5,7-13,17,23H,4,6,14-16,18-19H2,1H3;1H/t23-;/m1./s1
InChIKeyBERDRIWXLCRFIK-GNAFDRTKSA-N
MW469.00 g/mol
LogP5.99
Rot. Bonds6

About 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride

3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride (PubChem CID 69201102) has the molecular formula C27H30ClFN2O2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride.

Molecular Properties

Compound Name3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
PubChem CID69201102
Molecular FormulaC27H30ClFN2O2
Molecular Weight469.00 g/mol
Exact Mass468.20
IUPAC Name3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
SMILESCOc1ccc(CCN2CCC[C@@H]2CN2c3ccccc3COc3cc(F)ccc32)cc1.Cl
InChIInChI=1S/C27H29FN2O2.ClH/c1-31-24-11-8-20(9-12-24)14-16-29-15-4-6-23(29)18-30-25-7-3-2-5-21(25)19-32-27-17-22(28)10-13-26(27)30;/h2-3,5,7-13,17,23H,4,6,14-16,18-19H2,1H3;1H/t23-;/m1./s1
InChIKeyBERDRIWXLCRFIK-GNAFDRTKSA-N
XLogP5.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 55.99
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
3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69199414
11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59062713
11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18435496
8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
CID 69199666
11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 15481932
N-[4-[2-[2-[(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
CID 69197348
4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
CID 18534759
9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69220881
(3R,5R)-5-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-ol
CID 15481939
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The IUPAC name of 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride (CID 69201102) is 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride.
What is the SMILES notation for 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The canonical SMILES for 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride is COc1ccc(CCN2CCC[C@@H]2CN2c3ccccc3COc3cc(F)ccc32)cc1.Cl.
What is the InChIKey of 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
The InChIKey is BERDRIWXLCRFIK-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H29FN2O2.ClH/c1-31-24-11-8-20(9-12-24)14-16-29-15-4-6-23(29)18-30-25-7-3-2-5-21(25)19-32-27-17-22(28)10-13-26(27)30;/h2-3,5,7-13,17,23H,4,6,14-16,18-19H2,1H3;1H/t23-;/m1./s1.
What are the key properties of 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride?
3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride has a molecular weight of 469.00 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride is sourced from PubChem (CID 69201102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).