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

C29H34N2O3 — CID 42498969

IUPAC3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESOc1cccc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c1
InChIInChI=1S/C29H34N2O3/c32-27-8-4-7-24(18-27)20-31-15-16-33-29-10-9-25(17-26(29)21-31)19-30-13-11-28(12-14-30)34-22-23-5-2-1-3-6-23/h1-10,17-18,28,32H,11-16,19-22H2
InChIKeyKLYRQSCEPFVMBF-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.97
Rot. Bonds7

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

3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (PubChem CID 42498969) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
PubChem CID42498969
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESOc1cccc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c1
InChIInChI=1S/C29H34N2O3/c32-27-8-4-7-24(18-27)20-31-15-16-33-29-10-9-25(17-26(29)21-31)19-30-13-11-28(12-14-30)34-22-23-5-2-1-3-6-23/h1-10,17-18,28,32H,11-16,19-22H2
InChIKeyKLYRQSCEPFVMBF-UHFFFAOYSA-N
XLogP4.97
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
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-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42274646
furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42347021
(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26325136
(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
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol
CID 82701584

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The IUPAC name of 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (CID 42498969) is 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The canonical SMILES for 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is Oc1cccc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c1.
What is the InChIKey of 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The InChIKey is KLYRQSCEPFVMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c32-27-8-4-7-24(18-27)20-31-15-16-33-29-10-9-25(17-26(29)21-31)19-30-13-11-28(12-14-30)34-22-23-5-2-1-3-6-23/h1-10,17-18,28,32H,11-16,19-22H2.
What are the key properties of 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol has a molecular weight of 458.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is sourced from PubChem (CID 42498969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).