2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol

C28H35N3O3 — CID 28731712

IUPAC2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
SMILESCOc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c2ccccc12
InChIInChI=1S/C28H35N3O3/c1-33-28-9-7-23(25-4-2-3-5-26(25)28)20-31-15-17-34-27-8-6-22(18-24(27)21-31)19-30-12-10-29(11-13-30)14-16-32/h2-9,18,32H,10-17,19-21H2,1H3
InChIKeyXFFOXRMVMZUMLF-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.35
Rot. Bonds7

About 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 28731712) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
PubChem CID28731712
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
SMILESCOc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c2ccccc12
InChIInChI=1S/C28H35N3O3/c1-33-28-9-7-23(25-4-2-3-5-26(25)28)20-31-15-17-34-27-8-6-22(18-24(27)21-31)19-30-12-10-29(11-13-30)14-16-32/h2-9,18,32H,10-17,19-21H2,1H3
InChIKeyXFFOXRMVMZUMLF-UHFFFAOYSA-N
XLogP3.35
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol (CID 28731712) is 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol is COc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c2ccccc12.
What is the InChIKey of 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is XFFOXRMVMZUMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-33-28-9-7-23(25-4-2-3-5-26(25)28)20-31-15-17-34-27-8-6-22(18-24(27)21-31)19-30-12-10-29(11-13-30)14-16-32/h2-9,18,32H,10-17,19-21H2,1H3.
What are the key properties of 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 461.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 28731712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).