furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C27H30N2O4 — CID 42347021

IUPACfuran-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1ccoc1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C27H30N2O4/c30-27(23-10-14-31-20-23)29-13-15-32-26-7-6-22(16-24(26)18-29)17-28-11-8-25(9-12-28)33-19-21-4-2-1-3-5-21/h1-7,10,14,16,20,25H,8-9,11-13,15,17-19H2
InChIKeySBDGSUGATNGFMU-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.50
Rot. Bonds6

About furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42347021) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Namefuran-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID42347021
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namefuran-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1ccoc1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C27H30N2O4/c30-27(23-10-14-31-20-23)29-13-15-32-26-7-6-22(16-24(26)18-29)17-28-11-8-25(9-12-28)33-19-21-4-2-1-3-5-21/h1-7,10,14,16,20,25H,8-9,11-13,15,17-19H2
InChIKeySBDGSUGATNGFMU-UHFFFAOYSA-N
XLogP4.50
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42429643
(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26325136
furan-3-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42340226
3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42498969
1-[(2S)-2-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 42239153
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42274646
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26347171
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone
CID 56857579
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828

Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42347021) is furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(c1ccoc1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1.
What is the InChIKey of furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is SBDGSUGATNGFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c30-27(23-10-14-31-20-23)29-13-15-32-26-7-6-22(16-24(26)18-29)17-28-11-8-25(9-12-28)33-19-21-4-2-1-3-5-21/h1-7,10,14,16,20,25H,8-9,11-13,15,17-19H2.
What are the key properties of furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 446.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42347021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).