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

C29H34N2O4 — CID 42429643

IUPAC(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c(C)o1
InChIInChI=1S/C29H34N2O4/c1-21-16-27(22(2)35-21)29(32)31-14-15-33-28-9-8-24(17-25(28)19-31)18-30-12-10-26(11-13-30)34-20-23-6-4-3-5-7-23/h3-9,16-17,26H,10-15,18-20H2,1-2H3
InChIKeyRIXHJCKMZUFSBL-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.11
Rot. Bonds6

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

(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42429643) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID42429643
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c(C)o1
InChIInChI=1S/C29H34N2O4/c1-21-16-27(22(2)35-21)29(32)31-14-15-33-28-9-8-24(17-25(28)19-31)18-30-12-10-26(11-13-30)34-20-23-6-4-3-5-7-23/h3-9,16-17,26H,10-15,18-20H2,1-2H3
InChIKeyRIXHJCKMZUFSBL-UHFFFAOYSA-N
XLogP5.11
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(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-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42347021
1-[(2S)-2-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 42239153
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
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42274646
[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 26347967
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
CID 42441977
furan-3-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42340226
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42429643) is (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1cc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is RIXHJCKMZUFSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-21-16-27(22(2)35-21)29(32)31-14-15-33-28-9-8-24(17-25(28)19-31)18-30-12-10-26(11-13-30)34-20-23-6-4-3-5-7-23/h3-9,16-17,26H,10-15,18-20H2,1-2H3.
What are the key properties of (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 474.60 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).