7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine

C26H33F3N2O2 — CID 42274646

IUPAC7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFC(F)(F)CCCN1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C26H33F3N2O2/c27-26(28,29)11-4-12-30-15-16-32-25-8-7-22(17-23(25)19-30)18-31-13-9-24(10-14-31)33-20-21-5-2-1-3-6-21/h1-3,5-8,17,24H,4,9-16,18-20H2
InChIKeyOCQUXRRDNMTDCE-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.40
Rot. Bonds8

About 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42274646) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42274646
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFC(F)(F)CCCN1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C26H33F3N2O2/c27-26(28,29)11-4-12-30-15-16-32-25-8-7-22(17-23(25)19-30)18-31-13-9-24(10-14-31)33-20-21-5-2-1-3-6-21/h1-3,5-8,17,24H,4,9-16,18-20H2
InChIKeyOCQUXRRDNMTDCE-UHFFFAOYSA-N
XLogP5.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42498969
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26347171
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42347021
(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42429643
1-[(2S)-2-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 42239153
(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26325136
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 30726164
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126467091
7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26335281

Frequently Asked Questions

What is the IUPAC name of 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42274646) is 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine is FC(F)(F)CCCN1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1.
What is the InChIKey of 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is OCQUXRRDNMTDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c27-26(28,29)11-4-12-30-15-16-32-25-8-7-22(17-23(25)19-30)18-31-13-9-24(10-14-31)33-20-21-5-2-1-3-6-21/h1-3,5-8,17,24H,4,9-16,18-20H2.
What are the key properties of 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 462.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42274646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).